ZINC 12

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ZINC Item

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35637891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chlorophenyl)-N-cyclopropyl-3,5-diethyl-pyrazole-4-carboxamide 1-(3-chlorophenyl)-N-cyclopropyl…

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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)	3.60	8.49	-9.95	1	4	0	47	317.82	5	↓ MOL2 SDF SMILES Flexibase

35637892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-3,5-diethyl-1-(o-tolyl)pyrazole-4-carboxamide N-cyclopropyl-3,5-diethyl-1-(o-t…

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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)	3.35	8.95	-9.63	1	4	0	47	297.402	5	↓ MOL2 SDF SMILES Flexibase

35637918

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-3-isobutyl-5-methyl-1-(p-tolyl)pyrazole-4-carboxamide N-cyclopropyl-3-isobutyl-5-methy…

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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)	3.36	9.12	-8.85	1	4	0	47	311.429	5	↓ MOL2 SDF SMILES Flexibase

35637919

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-3-isobutyl-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxamide N-cyclopropyl-3-isobutyl-5-methy…

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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)	2.87	9.33	-10.91	1	7	0	93	342.399	6	↓ MOL2 SDF SMILES Flexibase

35637961

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.59	9.14	-8.66	1	4	0	47	331.847	5	↓ MOL2 SDF SMILES Flexibase

35637976

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.06	9.42	-9.11	1	4	0	47	329.419	5	↓ MOL2 SDF SMILES Flexibase

35637982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-N-cyclopropyl-3-isobutyl-5-isopropyl-pyrazole-4-carboxamide 1-(4-chlorophenyl)-N-cyclopropyl…

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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	10.48	-6.96	1	4	0	47	359.901	6	↓ MOL2 SDF SMILES Flexibase

35637986

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-1-(3,4-dichlorophenyl)-3-isobutyl-5-isopropyl-pyrazole-4-carboxamide N-cyclopropyl-1-(3,4-dichlorophe…

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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)	5.46	11.13	-7.49	1	4	0	47	394.346	6	↓ MOL2 SDF SMILES Flexibase

35638010

Analogs

6771212

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-5-ethyl-3-isopropyl-1-(o-tolyl)pyrazole-4-carboxamide N-cyclopropyl-5-ethyl-3-isopropy…

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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	9.51	-9.86	1	4	0	47	311.429	5	↓ MOL2 SDF SMILES Flexibase

35638014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chlorophenyl)-N-cyclopropyl-5-ethyl-3-isobutyl-pyrazole-4-carboxamide 1-(3-chlorophenyl)-N-cyclopropyl…

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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)	4.35	9.85	-9.47	1	4	0	47	345.874	6	↓ MOL2 SDF SMILES Flexibase

35638030

Analogs

6771210

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-chlorophenyl)-N-cyclopropyl-5-ethyl-3-isopropyl-pyrazole-4-carboxamide 1-(2-chlorophenyl)-N-cyclopropyl…

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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)	4.06	9.23	-12.23	1	4	0	47	331.847	5	↓ MOL2 SDF SMILES Flexibase

35638037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-5-ethyl-1-(3-fluorophenyl)-3-isopropyl-pyrazole-4-carboxamide N-cyclopropyl-5-ethyl-1-(3-fluor…

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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	8.58	-10.38	1	4	0	47	315.392	5	↓ MOL2 SDF SMILES Flexibase

35638045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-5-ethyl-3-isobutyl-1-(4-methoxyphenyl)pyrazole-4-carboxamide N-cyclopropyl-5-ethyl-3-isobutyl…

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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)	3.54	8.44	-8.84	1	5	0	56	341.455	7	↓ MOL2 SDF SMILES Flexibase

35638050

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-N-cyclopropyl-3,5-diethyl-pyrazole-4-carboxamide 1-(4-chlorophenyl)-N-cyclopropyl…

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)	3.41	8.49	-8.58	1	4	0	47	317.82	5	↓ MOL2 SDF SMILES Flexibase

35638052

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-1-(3,4-dichlorophenyl)-3,5-diethyl-pyrazole-4-carboxamide N-cyclopropyl-1-(3,4-dichlorophe…

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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)	4.23	8.95	-8.82	1	4	0	47	352.265	5	↓ MOL2 SDF SMILES Flexibase

36130105

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-N-(2-hydroxyethyl)-1-phenyl-pyrazole-4-carboxamide N-cyclopropyl-N-(2-hydroxyethyl)…

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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)	0.29	4.5	-11.33	1	5	0	58	271.32	5	↓ MOL2 SDF SMILES Flexibase

12023637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-3-methyl-1-phenyl-pyrazole-4-carboxamide N-cyclopropyl-3-methyl-1-phenyl-…

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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)	1.37	6.24	-11.86	1	4	0	47	241.294	3	↓ MOL2 SDF SMILES Flexibase

58341473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-chlorophenyl)-N-cyclopropyl-N-methyl-pyrazole-4-carboxamide 1-(2-chlorophenyl)-N-cyclopropyl…

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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)	1.76	7.67	-11.68	0	4	0	38	275.739	3	↓ MOL2 SDF SMILES Flexibase

69841163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-N-[(1S)-1-methyl-2-methylsulfonyl-ethyl]-1-phenyl-pyrazole-4-carboxamide N-cyclopropyl-N-[(1S)-1-methyl-2…

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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	6.79	-22.19	0	6	0	72	347.44	6	↓ MOL2 SDF SMILES Flexibase

69841165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-N-[(1R)-1-methyl-2-methylsulfonyl-ethyl]-1-phenyl-pyrazole-4-carboxamide N-cyclopropyl-N-[(1R)-1-methyl-2…

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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	6.98	-20.22	0	6	0	72	347.44	6	↓ MOL2 SDF SMILES Flexibase

48962293

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-1-(2,4-dichlorophenyl)pyrazole-4-carboxamide N-cyclopropyl-1-(2,4-dichlorophe…

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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	6.89	-9.44	1	4	0	47	296.157	3	↓ MOL2 SDF SMILES Flexibase

49249111

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-1-(2,4-dichlorophenyl)-N-methyl-pyrazole-4-carboxamide N-cyclopropyl-1-(2,4-dichlorophe…

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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)	2.42	8.17	-10.22	0	4	0	38	310.184	3	↓ MOL2 SDF SMILES Flexibase

49249117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chlorophenyl)-N-cyclopropyl-N-methyl-pyrazole-4-carboxamide 1-(3-chlorophenyl)-N-cyclopropyl…

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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)	1.79	7.47	-10.83	0	4	0	38	275.739	3	↓ MOL2 SDF SMILES Flexibase

49249160

Analogs

35481185

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-N-cyclopropyl-N-methyl-pyrazole-4-carboxamide 1-(4-bromophenyl)-N-cyclopropyl-…

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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)	1.73	7.59	-9.67	0	4	0	38	320.19	3	↓ MOL2 SDF SMILES Flexibase

49249166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-N-cyclopropyl-N-methyl-pyrazole-4-carboxamide 1-(4-chlorophenyl)-N-cyclopropyl…

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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)	1.60	7.48	-9.75	0	4	0	38	275.739	3	↓ MOL2 SDF SMILES Flexibase

37299004

Analogs

42455212
42455213

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-aminopropyl)-N-cyclopropyl-1-phenyl-pyrazole-4-carboxamide N-(3-aminopropyl)-N-cyclopropyl-…

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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)	0.00	5.86	-55.32	3	5	1	66	285.371	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20857
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 = 20857 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20857&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": "20857"        

    });
</script>

ZINC 12

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