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

8980997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-5-methyl-1-phenyl-pyrazole-4-carboxamide N-[(4-chlorophenyl)methyl]-5-met…

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	0.03	-9.62	1	4	0	46	325.799	4	↓ MOL2 SDF SMILES Flexibase

8981000

Analogs

25759500
26054769

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluorophenyl)methyl]-5-methyl-1-phenyl-pyrazole-4-carboxamide N-[(4-fluorophenyl)methyl]-5-met…

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)	2.57	0.92	-10.14	1	4	0	46	309.344	4	↓ MOL2 SDF SMILES Flexibase

45853056

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-hydroxyphenyl)methyl]-1-phenyl-pyrazole-4-carboxamide N-[(4-hydroxyphenyl)methyl]-1-ph…

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)	1.70	4.92	-11.59	2	5	0	67	293.326	4	↓ MOL2 SDF SMILES Flexibase

12022940

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-3-methyl-1-phenyl-pyrazole-4-carboxamide N-benzyl-3-methyl-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)	2.40	0.35	-11.19	1	4	0	47	291.354	4	↓ MOL2 SDF SMILES Flexibase

20892116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-1-(4-fluorophenyl)-N,3,5-trimethyl-pyrazole-4-carboxamide N-benzyl-1-(4-fluorophenyl)-N,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)	2.56	10.86	-11.05	0	4	0	38	337.398	4	↓ MOL2 SDF SMILES Flexibase

20892577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-1-(4-fluorophenyl)-3,5-dimethyl-pyrazole-4-carboxamide N-benzyl-1-(4-fluorophenyl)-3,5-…

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)	2.79	8.66	-10.26	1	4	0	47	323.371	4	↓ MOL2 SDF SMILES Flexibase

13008548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dichlorophenyl)methyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide N-[(2,4-dichlorophenyl)methyl]-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)	4.93	9.57	-12.54	1	4	0	47	432.204	5	↓ MOL2 SDF SMILES Flexibase

13009050

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chlorophenyl)methyl]-N,5-dimethyl-1-(m-tolyl)pyrazole-4-carboxamide N-[(2-chlorophenyl)methyl]-N,5-d…

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)	3.44	10.8	-8.92	0	4	0	38	353.853	4	↓ MOL2 SDF SMILES Flexibase

13012031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-fluorophenyl)-5-(trifluoromethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide 1-(2-fluorophenyl)-5-(trifluorom…

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)	4.54	9.61	-13.6	1	4	0	47	431.311	6	↓ MOL2 SDF SMILES Flexibase

53915988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]-N,5-dimethyl-pyrazole-4-carboxamide 1-(4-fluorophenyl)-N-[(2-hydroxy…

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)	2.28	7.34	-10.84	1	5	0	58	339.37	4	↓ MOL2 SDF SMILES Flexibase

13256882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-chlorophenyl)-3-[(1-phenylpyrazole-4-carbonyl)amino]propanoic (3R)-3-(4-chlorophenyl)-3-[(1-ph…

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)	1.66	8.68	-54.6	1	6	-1	87	368.8	6	↓ MOL2 SDF SMILES Flexibase

13256883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-chlorophenyl)-3-[(1-phenylpyrazole-4-carbonyl)amino]propanoic (3S)-3-(4-chlorophenyl)-3-[(1-ph…

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)	1.66	8.67	-54.69	1	6	-1	87	368.8	6	↓ MOL2 SDF SMILES Flexibase

13257236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(3,4-dimethoxyphenyl)-3-[(1-phenylpyrazole-4-carbonyl)amino]propanoic (3R)-3-(3,4-dimethoxyphenyl)-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)	0.63	8.13	-56.63	1	8	-1	106	394.407	8	↓ MOL2 SDF SMILES Flexibase

13257237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(3,4-dimethoxyphenyl)-3-[(1-phenylpyrazole-4-carbonyl)amino]propanoic (3S)-3-(3,4-dimethoxyphenyl)-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)	0.63	8.03	-55.94	1	8	-1	106	394.407	8	↓ MOL2 SDF SMILES Flexibase

13257821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-fluorophenyl)-3-[(1-phenylpyrazole-4-carbonyl)amino]propanoic (3R)-3-(4-fluorophenyl)-3-[(1-ph…

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	8.23	-54.78	1	6	-1	87	352.345	6	↓ MOL2 SDF SMILES Flexibase

13257822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-fluorophenyl)-3-[(1-phenylpyrazole-4-carbonyl)amino]propanoic (3S)-3-(4-fluorophenyl)-3-[(1-ph…

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	8.22	-54.81	1	6	-1	87	352.345	6	↓ MOL2 SDF SMILES Flexibase

13258217

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(1-phenylpyrazole-4-carbonyl)amino]-3-(p-tolyl)propanoic (3R)-3-[(1-phenylpyrazole-4-carb…

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)	1.43	9.61	-55.14	1	6	-1	87	348.382	6	↓ MOL2 SDF SMILES Flexibase

13258218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(1-phenylpyrazole-4-carbonyl)amino]-3-(p-tolyl)propanoic (3S)-3-[(1-phenylpyrazole-4-carb…

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)	1.43	8.85	-58.13	1	6	-1	87	348.382	6	↓ MOL2 SDF SMILES Flexibase

13259161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(2-chlorophenyl)-3-[(1-phenylpyrazole-4-carbonyl)amino]propanoic (3R)-3-(2-chlorophenyl)-3-[(1-ph…

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)	1.61	9.13	-50.95	1	6	-1	87	368.8	6	↓ MOL2 SDF SMILES Flexibase

13259162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(2-chlorophenyl)-3-[(1-phenylpyrazole-4-carbonyl)amino]propanoic (3S)-3-(2-chlorophenyl)-3-[(1-ph…

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)	1.61	9.42	-55.62	1	6	-1	87	368.8	6	↓ MOL2 SDF SMILES Flexibase

22991900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(p-tolyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxam 1-(p-tolyl)-N-[[4-(2,2,2-trifluo…

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)	4.64	10.16	-15.81	1	5	0	56	471.401	9	↓ MOL2 SDF SMILES Flexibase

22992681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-difluorophenyl)methyl]-N,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide N-[(2,4-difluorophenyl)methyl]-N…

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)	3.51	11.09	-15.22	0	4	0	38	409.358	5	↓ MOL2 SDF SMILES Flexibase

23003685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2-fluorophenyl)ethyl]-1-(p-tolyl)-5-(trifluoromethyl)pyrazole-4-carboxamide N-[(1R)-1-(2-fluorophenyl)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)	4.44	9.96	-15.98	1	4	0	47	391.368	5	↓ MOL2 SDF SMILES Flexibase

23003687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2-fluorophenyl)ethyl]-1-(p-tolyl)-5-(trifluoromethyl)pyrazole-4-carboxamide N-[(1S)-1-(2-fluorophenyl)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)	4.44	9.97	-16.11	1	4	0	47	391.368	5	↓ MOL2 SDF SMILES Flexibase

23038590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-ethoxy-3-methoxy-phenyl)methyl]-N,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxami N-[(4-ethoxy-3-methoxy-phenyl)me…

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)	3.28	11.14	-15.27	0	6	0	57	447.457	8	↓ MOL2 SDF SMILES Flexibase

24566541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chlorophenyl)-5-methyl-N-(o-tolylmethyl)pyrazole-4-carboxamide 1-(3-chlorophenyl)-5-methyl-N-(o…

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)	3.67	9.35	-9.44	1	4	0	47	339.826	4	↓ MOL2 SDF SMILES Flexibase

24566557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorophenyl)-5-isopropyl-N-(o-tolylmethyl)pyrazole-4-carboxamide 1-(4-fluorophenyl)-5-isopropyl-N…

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)	4.02	10.04	-7.71	1	4	0	47	351.425	5	↓ MOL2 SDF SMILES Flexibase

24569229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chlorophenyl)-N-ethyl-N-[(3-fluoro-4-methoxy-phenyl)methyl]-5-methyl-pyrazole-4-carboxamide 1-(3-chlorophenyl)-N-ethyl-N-[(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)	3.57	10.89	-12.05	0	5	0	47	401.869	6	↓ MOL2 SDF SMILES Flexibase

24570102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-dimethylaminophenyl)methyl]-5-ethyl-1-(4-fluorophenyl)-N-methyl-pyrazole-4-carboxamide N-[(4-dimethylaminophenyl)methyl…

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)	3.02	11.19	-11.51	0	5	0	41	380.467	6	↓ MOL2 SDF SMILES Flexibase

24570707

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]-N,5-dimethyl-pyrazole-4-carboxamide 1-(3-chlorophenyl)-N-[(3-fluorop…

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)	3.18	10.55	-10.16	0	4	0	38	357.816	4	↓ MOL2 SDF SMILES Flexibase

25462008

Analogs

9514373
24865744

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-N-[(3-fluoro-4-methoxy-phenyl)methyl]-N,5-dimethyl-pyrazole-4-carboxamide 1-(4-bromophenyl)-N-[(3-fluoro-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)	3.13	10.02	-12	0	5	0	47	432.293	5	↓ MOL2 SDF SMILES Flexibase

13427387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-methoxyphenyl)-3-[(1-phenylpyrazole-4-carbonyl)amino]propanoic (3R)-3-(4-methoxyphenyl)-3-[(1-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)	1.03	8.22	-55.11	1	7	-1	96	364.381	7	↓ MOL2 SDF SMILES Flexibase

13427389

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-methoxyphenyl)-3-[(1-phenylpyrazole-4-carbonyl)amino]propanoic (3S)-3-(4-methoxyphenyl)-3-[(1-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)	1.03	7.48	-58.42	1	7	-1	96	364.381	7	↓ MOL2 SDF SMILES Flexibase

13427918

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-phenyl-3-[(1-phenylpyrazole-4-carbonyl)amino]propanoic (3R)-3-phenyl-3-[(1-phenylpyrazo…

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)	0.98	8.13	-57.74	1	6	-1	87	334.355	6	↓ MOL2 SDF SMILES Flexibase

13427919

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-phenyl-3-[(1-phenylpyrazole-4-carbonyl)amino]propanoic (3S)-3-phenyl-3-[(1-phenylpyrazo…

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)	0.98	8.82	-54.47	1	6	-1	87	334.355	6	↓ MOL2 SDF SMILES Flexibase

54858268

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chlorophenyl)-N-[(4-methoxyphenyl)methyl]pyrazole-4-carboxamide 1-(3-chlorophenyl)-N-[(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)	3.10	7.59	-11.34	1	5	0	56	341.798	5	↓ MOL2 SDF SMILES Flexibase

58003181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	3.52	13.41	-14.24	0	6	0	64	445.441	8	↓ MOL2 SDF SMILES Flexibase

14249220

Analogs

25538503

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(isopropylsulfamoylmethyl)phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide N-[[4-(isopropylsulfamoylmethyl)…

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)	1.98	6.1	-18.8	2	7	0	93	412.515	8	↓ MOL2 SDF SMILES Flexibase

14573409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-methyl-1-phenyl-pyrazole-4-carboxamide 5-chloro-N-[(1R)-1-(2,5-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)	4.59	10.59	-9.15	1	4	0	47	367.88	4	↓ MOL2 SDF SMILES Flexibase

14573410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-methyl-1-phenyl-pyrazole-4-carboxamide 5-chloro-N-[(1S)-1-(2,5-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)	4.59	10.97	-10.56	1	4	0	47	367.88	4	↓ MOL2 SDF SMILES Flexibase

14575060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-methyl-1-phenyl-pyrazole-4-carboxamide 5-chloro-N-[(1R)-1-(3,4-difluoro…

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)	4.02	9.55	-11.08	1	4	0	47	375.806	4	↓ MOL2 SDF SMILES Flexibase

14575061

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methyl-1-phenyl-pyrazole-4-carboxamide 5-chloro-N-[(1S)-1-(3,4-difluoro…

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)	4.02	9.54	-11.79	1	4	0	47	375.806	4	↓ MOL2 SDF SMILES Flexibase

14796532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(2-chlorophenyl)methyl]-3-methyl-1-phenyl-pyrazole-4-carboxamide 5-chloro-N-[(2-chlorophenyl)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)	3.83	8.99	-9.62	1	4	0	47	360.244	4	↓ MOL2 SDF SMILES Flexibase

14797533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1-phenyl-pyrazole-4-carboxamide 5-chloro-N-[(3,4-dimethoxyphenyl…

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	7.77	-12.96	1	6	0	65	385.851	6	↓ MOL2 SDF SMILES Flexibase

14797796

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-3,5-dimethyl-pyrazole-4-carboxamide 1-(4-fluorophenyl)-N-[(2-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)	2.80	8.12	-11.49	1	5	0	56	353.397	5	↓ MOL2 SDF SMILES Flexibase

14797841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-pyrazole-4-carboxamide 1-(4-fluorophenyl)-N-[(4-fluorop…

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)	2.95	8.81	-10.53	1	4	0	47	341.361	4	↓ MOL2 SDF SMILES Flexibase

69701681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(2-dimethylaminoethyloxy)phenyl]methyl]-1-(o-tolyl)pyrazole-4-carboxamide N-[[3-(2-dimethylaminoethyloxy)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)	2.86	10.42	-43.06	2	6	1	61	379.484	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	7.97	-11.46	1	6	0	59	378.476	8	↓ MOL2 SDF SMILES Flexibase

69772647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-amino-2-oxo-ethyl)-N-benzyl-3-methyl-1-phenyl-pyrazole-4-carboxamide N-(2-amino-2-oxo-ethyl)-N-benzyl…

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)	0.91	7.63	-19.73	2	6	0	81	348.406	6	↓ MOL2 SDF SMILES Flexibase

69964794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-chlorophenyl)-N-[[4-(dimethylaminomethyl)phenyl]methyl]-5-methyl-pyrazole-4-carboxamide 1-(2-chlorophenyl)-N-[[4-(dimeth…

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)	3.05	10.82	-45.65	2	5	1	51	383.903	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	8.36	-10.68	1	5	0	50	382.895	6	↓ MOL2 SDF SMILES Flexibase

69964812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(dimethylaminomethyl)phenyl]methyl]-1-(o-tolyl)pyrazole-4-carboxamide N-[[4-(dimethylaminomethyl)pheny…

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)	2.60	10.65	-45.49	2	5	1	51	349.458	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	8.18	-9.5	1	5	0	50	348.45	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6532
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 = 6532 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6532&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": "6532"        

    });
</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