ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

35637673

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(3,5-diethyl-1-phenyl-pyrazole-4-carbonyl)piperazin-1-yl]ethanone 1-[4-(3,5-diethyl-1-phenyl-pyraz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.40	8.95	-14.51	0	6	0	58	354.454	4	↓ MOL2 SDF SMILES Flexibase

35637682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-diethyl-1-phenyl-pyrazol-4-yl)-(4-methylpiperazin-1-yl)methanone (3,5-diethyl-1-phenyl-pyrazol-4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	7.59	-9.73	0	5	0	41	326.444	4	↓ MOL2 SDF SMILES Flexibase

35637686

Analogs

6773912

Draw Identity 99% 90% 80% 70%

Popular Name: [3,5-diethyl-1-(m-tolyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone [3,5-diethyl-1-(m-tolyl)pyrazol-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	8.25	-9.63	0	5	0	41	340.471	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	10.61	-46.51	1	5	1	43	341.479	4	↓ MOL2 SDF SMILES Flexibase

35637895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[1-(2-chlorophenyl)-5-ethyl-3-isobutyl-pyrazole-4-carbonyl]piperazin-1-yl]ethanone 1-[4-[1-(2-chlorophenyl)-5-ethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.99	11.06	-16.09	0	6	0	58	416.953	5	↓ MOL2 SDF SMILES Flexibase

35637898

Analogs

6771421

Draw Identity 99% 90% 80% 70%

Popular Name: [5-ethyl-3-isobutyl-1-(p-tolyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone [5-ethyl-3-isobutyl-1-(p-tolyl)p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.23	9.58	-9.07	0	5	0	41	368.525	5	↓ MOL2 SDF SMILES Flexibase

35637902

Analogs

6771737

Draw Identity 99% 90% 80% 70%

Popular Name: [5-ethyl-3-isobutyl-1-(o-tolyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone [5-ethyl-3-isobutyl-1-(o-tolyl)p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.39	9.93	-9.29	0	5	0	41	368.525	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	12.28	-47.55	1	5	1	43	369.533	5	↓ MOL2 SDF SMILES Flexibase

35637905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3,5-diethyl-1-(o-tolyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone [3,5-diethyl-1-(o-tolyl)pyrazol-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.65	8.49	-9.96	0	5	0	41	340.471	4	↓ MOL2 SDF SMILES Flexibase

35637912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(2-chlorophenyl)-5-ethyl-3-isobutyl-pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone [1-(2-chlorophenyl)-5-ethyl-3-is…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	9.71	-11.54	0	5	0	41	388.943	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	12.07	-50.83	1	5	1	43	389.951	5	↓ MOL2 SDF SMILES Flexibase

35637913

Analogs

6771305

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(2-chlorophenyl)-3,5-diethyl-pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone [1-(2-chlorophenyl)-3,5-diethyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.88	8.25	-12.32	0	5	0	41	360.889	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	10.61	-51.01	1	5	1	43	361.897	4	↓ MOL2 SDF SMILES Flexibase

35637915

Analogs

6773443

Draw Identity 99% 90% 80% 70%

Popular Name: [3,5-diethyl-1-(4-methoxyphenyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone [3,5-diethyl-1-(4-methoxyphenyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.09	7	-10.19	0	6	0	51	356.47	5	↓ MOL2 SDF SMILES Flexibase

35637945

Analogs

6773489

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(3,5-diisopropyl-1-phenyl-pyrazole-4-carbonyl)piperazin-1-yl]ethanone 1-[4-(3,5-diisopropyl-1-phenyl-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	10.33	-14.22	0	6	0	58	382.508	4	↓ MOL2 SDF SMILES Flexibase

35637946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[3,5-diisopropyl-1-(o-tolyl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone 1-[4-[3,5-diisopropyl-1-(o-tolyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.98	10.33	-14.72	0	6	0	58	396.535	4	↓ MOL2 SDF SMILES Flexibase

35637951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[3-isobutyl-5-isopropyl-1-(p-tolyl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone 1-[4-[3-isobutyl-5-isopropyl-1-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	11.63	-14.31	0	6	0	58	410.562	5	↓ MOL2 SDF SMILES Flexibase

35637957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[1-(2-chlorophenyl)-3-isobutyl-5-methyl-pyrazole-4-carbonyl]piperazin-1-yl]ethanone 1-[4-[1-(2-chlorophenyl)-3-isobu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	10.23	-14.93	0	6	0	58	402.926	4	↓ MOL2 SDF SMILES Flexibase

35637959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[3-isobutyl-1-(4-methoxyphenyl)-5-methyl-pyrazole-4-carbonyl]piperazin-1-yl]ethanone 1-[4-[3-isobutyl-1-(4-methoxyphe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	8.97	-14.69	0	7	0	68	398.507	5	↓ MOL2 SDF SMILES Flexibase

35637966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[3-isobutyl-5-methyl-1-(m-tolyl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone 1-[4-[3-isobutyl-5-methyl-1-(m-t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.21	10.38	-14.66	0	6	0	58	382.508	4	↓ MOL2 SDF SMILES Flexibase

35637988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[1-(3,4-dichlorophenyl)-3-isobutyl-5-isopropyl-pyrazole-4-carbonyl]piperazin-1-yl]ethanone 1-[4-[1-(3,4-dichlorophenyl)-3-i…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.12	11.94	-12.07	0	6	0	58	465.425	5	↓ MOL2 SDF SMILES Flexibase

35638048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[1-(3,4-dichlorophenyl)-5-ethyl-3-isobutyl-pyrazole-4-carbonyl]piperazin-1-yl]ethanone 1-[4-[1-(3,4-dichlorophenyl)-5-e…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.64	11.28	-13.62	0	6	0	58	451.398	5	↓ MOL2 SDF SMILES Flexibase

35638072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-isobutyl-5-methyl-1-(p-tolyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone [3-isobutyl-5-methyl-1-(p-tolyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.66	8.82	-8.47	0	5	0	41	354.498	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	11.36	-46.29	1	5	1	43	355.506	4	↓ MOL2 SDF SMILES Flexibase

35638074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-isobutyl-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone [3-isobutyl-5-methyl-1-(4-nitrop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	9.04	-10.58	0	8	0	87	385.468	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	11.4	-50.74	1	8	1	88	386.476	5	↓ MOL2 SDF SMILES Flexibase

35638079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(3-chlorophenyl)-3-isobutyl-5-methyl-pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone [1-(3-chlorophenyl)-3-isobutyl-5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	8.65	-8.8	0	5	0	41	374.916	4	↓ MOL2 SDF SMILES Flexibase

35638085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(4-fluorophenyl)-3-isobutyl-5-methyl-pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone [1-(4-fluorophenyl)-3-isobutyl-5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	8.39	-8.69	0	5	0	41	358.461	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	10.75	-46.96	1	5	1	43	359.469	4	↓ MOL2 SDF SMILES Flexibase

35638089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-isobutyl-5-methyl-1-(o-tolyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone [3-isobutyl-5-methyl-1-(o-tolyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	9.28	-9.16	0	5	0	41	354.498	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	11.63	-45.98	1	5	1	43	355.506	4	↓ MOL2 SDF SMILES Flexibase

35638119

Analogs

6773489

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-diisopropyl-1-phenyl-pyrazol-4-yl)-(4-methylpiperazin-1-yl)methanone (3,5-diisopropyl-1-phenyl-pyrazo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.00	8.97	-9.46	0	5	0	41	354.498	4	↓ MOL2 SDF SMILES Flexibase

35638121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(4-fluorophenyl)-3,5-diisopropyl-pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone [1-(4-fluorophenyl)-3,5-diisopro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	8.98	-7.98	0	5	0	41	372.488	4	↓ MOL2 SDF SMILES Flexibase

35638123

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-isobutyl-5-isopropyl-1-(p-tolyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone [3-isobutyl-5-isopropyl-1-(p-tol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.71	10.3	-9.2	0	5	0	41	382.552	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	12.37	-48.07	1	5	1	43	383.56	5	↓ MOL2 SDF SMILES Flexibase

35638144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-isobutyl-5-methyl-1-(m-tolyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone [3-isobutyl-5-methyl-1-(m-tolyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.85	8.99	-9.5	0	5	0	41	354.498	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	11.16	-45.75	1	5	1	43	355.506	4	↓ MOL2 SDF SMILES Flexibase

35638164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(3,4-dichlorophenyl)-3-isobutyl-5-isopropyl-pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone [1-(3,4-dichlorophenyl)-3-isobut…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.76	10.53	-6.44	0	5	0	41	437.415	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	12.89	-46.02	1	5	1	43	438.423	5	↓ MOL2 SDF SMILES Flexibase

35638185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(3-chlorophenyl)-5-ethyl-3-isobutyl-pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone [1-(3-chlorophenyl)-5-ethyl-3-is…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.65	9.2	-8.44	0	5	0	41	388.943	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	11.56	-46.05	1	5	1	43	389.951	5	↓ MOL2 SDF SMILES Flexibase

35638216

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-ethyl-3-isobutyl-1-(4-methoxyphenyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone [5-ethyl-3-isobutyl-1-(4-methoxy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.84	7.98	-8.64	0	6	0	51	384.524	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	10.56	-47.09	1	6	1	52	385.532	6	↓ MOL2 SDF SMILES Flexibase

52855339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(4-fluorophenyl)-3,5-dimethyl-pyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone [1-(4-fluorophenyl)-3,5-dimethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.43	5.37	-16.19	0	7	0	76	380.445	3	↓ MOL2 SDF SMILES Flexibase

52855340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (5-chloro-3-methyl-1-phenyl-pyra…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.85	5.16	-16.7	0	7	0	76	382.873	3	↓ MOL2 SDF SMILES Flexibase

52855782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethyl-1-phenyl-pyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (3,5-dimethyl-1-phenyl-pyrazol-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.26	5.3	-16.93	0	7	0	76	362.455	3	↓ MOL2 SDF SMILES Flexibase

53309791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-2-[4-(3,5-dimethyl-1-phenyl-pyrazole-4-carbonyl)piperazin-1-yl]acetamide N-allyl-2-[4-(3,5-dimethyl-1-phe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.14	6.24	-15.55	1	7	0	70	381.48	6	↓ MOL2 SDF SMILES Flexibase

53310218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-2-[4-[1-(4-fluorophenyl)-3,5-dimethyl-pyrazole-4-carbonyl]piperazin-1-yl]acetamide N-allyl-2-[4-[1-(4-fluorophenyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.31	6.33	-15.01	1	7	0	70	399.47	6	↓ MOL2 SDF SMILES Flexibase

20895073

Analogs

57748256

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[1-(4-fluorophenyl)-3,5-dimethyl-pyrazole-4-carbonyl]piperazin-1-yl]ethanone 1-[4-[1-(4-fluorophenyl)-3,5-dim…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.42	7.74	-16.69	0	6	0	58	344.39	2	↓ MOL2 SDF SMILES Flexibase

13010561

Analogs

20215588
12976331

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(1-phenylpyrazole-4-carbonyl)piperazin-1-yl]ethanone 1-[4-(1-phenylpyrazole-4-carbony…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.19	6.36	-18.83	0	6	0	58	298.346	2	↓ MOL2 SDF SMILES Flexibase

13012346

Analogs

25098742
25480162

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperazin-1-yl]ethanone 1-[4-[5-(trifluoromethyl)-1-[3-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.03	8.02	-15.02	0	6	0	58	434.34	4	↓ MOL2 SDF SMILES Flexibase

58343748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[1-(2-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone 1-[4-[1-(2-chlorophenyl)pyrazole…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.65	7.13	-16.72	0	6	0	58	332.791	2	↓ MOL2 SDF SMILES Flexibase

61396632

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone [1-(4-chlorophenyl)-5-(trifluoro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	6.98	-9.08	0	5	0	41	386.805	4	↓ MOL2 SDF SMILES Flexibase

14244020

Analogs

25811613

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.34	8.46	-13.75	0	7	0	68	356.426	4	↓ MOL2 SDF SMILES Flexibase

69131531

Analogs

6771696

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethyl-1-phenyl-pyrazol-4-yl)-(4-methylpiperazin-1-yl)methanone (3,5-dimethyl-1-phenyl-pyrazol-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.89	6.26	-10.01	0	5	0	41	298.39	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	8.62	-46.36	1	5	1	43	299.398	2	↓ MOL2 SDF SMILES Flexibase

69132805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone [(2S,6R)-2,6-dimethylpiperazin-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.51	5.72	-50.82	2	5	1	55	285.371	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	4.39	-8.06	1	5	0	50	284.363	2	↓ MOL2 SDF SMILES Flexibase

69132806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone [(2S,6S)-2,6-dimethylpiperazin-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.51	6.48	-52.23	2	5	1	55	285.371	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	5.16	-9.04	1	5	0	50	284.363	2	↓ MOL2 SDF SMILES Flexibase

69132807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone [(2R,6R)-2,6-dimethylpiperazin-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.51	6.42	-50.07	2	5	1	55	285.371	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	5.08	-9.11	1	5	0	50	284.363	2	↓ MOL2 SDF SMILES Flexibase

63723567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(dimethylamino)-1-[4-[5-isopropyl-1-(p-tolyl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone 2-(dimethylamino)-1-[4-[5-isopro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.52	10.06	-47.31	1	7	1	63	398.531	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	7.67	-13.59	0	7	0	62	397.523	5	↓ MOL2 SDF SMILES Flexibase

55527468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methylpiperazin-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone (4-methylpiperazin-1-yl)-[5-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.75	6.45	-10.24	0	5	0	41	352.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	8.8	-46.3	1	5	1	43	353.368	3	↓ MOL2 SDF SMILES Flexibase

69902209

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(2-chlorophenyl)pyrazol-4-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone [1-(2-chlorophenyl)pyrazol-4-yl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.02	4.08	-11.86	1	6	0	62	348.834	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.02	6.29	-46.93	2	6	1	63	349.842	4	↓ MOL2 SDF SMILES Flexibase

69902212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(2-chlorophenyl)pyrazol-4-yl]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone [1-(2-chlorophenyl)pyrazol-4-yl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.02	4.05	-12.04	1	6	0	62	348.834	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.02	6.29	-46.38	2	6	1	63	349.842	4	↓ MOL2 SDF SMILES Flexibase

69928366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(2-fluorophenyl)pyrazol-4-yl]-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]methanone [1-(2-fluorophenyl)pyrazol-4-yl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.95	5.24	-13.06	1	6	0	62	346.406	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.95	6.87	-47.16	2	6	1	63	347.414	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20778
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 20778 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20778&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "20778"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations