ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20616075

Analogs

36617534

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[[(1R,2R,3R)-2,3-dimethylcyclo…

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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)	1.71	5.8	-66.04	1	6	-1	87	278.332	3	↓ MOL2 SDF SMILES Flexibase

20616077

Analogs

36617524
36617534

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[[(1R,2R,3S)-2,3-dimethylcyclo…

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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)	1.71	6.03	-65.76	1	6	-1	87	278.332	3	↓ MOL2 SDF SMILES Flexibase

20616079

Analogs

36617534

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[[(1S,2R,3R)-2,3-dimethylcyclo…

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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)	1.71	5.64	-65.68	1	6	-1	87	278.332	3	↓ MOL2 SDF SMILES Flexibase

20616081

Analogs

36617523
36617534

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[[(1S,2R,3S)-2,3-dimethylcyclo…

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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)	1.71	6.44	-64.93	1	6	-1	87	278.332	3	↓ MOL2 SDF SMILES Flexibase

2781553

Analogs

2781613
4652484
6526718
6828027
2487640

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-tert-butylcyclohexyl)-4-chloro-1-methyl-pyrazole-3-carboxamide N-(4-tert-butylcyclohexyl)-4-chl…

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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)	3.43	0.42	-10.08	1	4	0	46	297.83	3	↓ MOL2 SDF SMILES Flexibase

2781613

Analogs

2782613
5748987
2776912
2777616

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-1,5-dimethyl-N-(4-methylcyclohexyl)pyrazole-3-carboxamide 4-chloro-1,5-dimethyl-N-(4-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)	2.32	0.09	-10.25	1	4	0	46	269.776	2	↓ MOL2 SDF SMILES Flexibase

2782459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-1-methyl-N-(4-methylcyclohexyl)pyrazole-3-carboxamide 4-bromo-1-methyl-N-(4-methylcycl…

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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)	2.23	-0.54	-9.69	1	4	0	46	300.2	2	↓ MOL2 SDF SMILES Flexibase

2782507

Analogs

2781263

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-(4-methylcyclohexyl)-4-nitro-pyrazole-3-carboxamide 1-methyl-N-(4-methylcyclohexyl)-…

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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)	1.38	6.29	-17.3	1	7	0	93	266.301	3	↓ MOL2 SDF SMILES Flexibase

2806699

Analogs

6522765
6522998
6525547
6525601

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-[(1R,2S)-2-methylcyclohexyl]-4-nitro-pyrazole-3-carboxamide 1-methyl-N-[(1R,2S)-2-methylcycl…

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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)	1.85	1.43	-15.65	1	7	0	92	266.301	3	↓ MOL2 SDF SMILES Flexibase

2806700

Analogs

6522765
6522998
6525547
6525601

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-[(1R,2R)-2-methylcyclohexyl]-4-nitro-pyrazole-3-carboxamide 1-methyl-N-[(1R,2R)-2-methylcycl…

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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)	1.85	0.88	-15.98	1	7	0	92	266.301	3	↓ MOL2 SDF SMILES Flexibase

2806701

Analogs

6522765
6522998
6525547
6525601

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-[(1S,2S)-2-methylcyclohexyl]-4-nitro-pyrazole-3-carboxamide 1-methyl-N-[(1S,2S)-2-methylcycl…

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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)	1.85	0.88	-15.97	1	7	0	92	266.301	3	↓ MOL2 SDF SMILES Flexibase

2806702

Analogs

6522765
6522998
6525547
6525601

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-[(1S,2R)-2-methylcyclohexyl]-4-nitro-pyrazole-3-carboxamide 1-methyl-N-[(1S,2R)-2-methylcycl…

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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)	1.85	1.43	-15.66	1	7	0	92	266.301	3	↓ MOL2 SDF SMILES Flexibase

62775054

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-aminopropyl)-N-cyclohexyl-1H-pyrazole-3-carboxamide N-(3-aminopropyl)-N-cyclohexyl-1…

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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)	0.98	4.06	-52.58	4	5	1	77	251.354	5	↓ MOL2 SDF SMILES Flexibase

62775403

Analogs

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Popular Name: N-(4-aminocyclohexyl)-1H-pyrazole-3-carboxamide N-(4-aminocyclohexyl)-1H-pyrazol…

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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)	-0.46	0.42	-51.96	5	5	1	85	209.273	2	↓ MOL2 SDF SMILES Flexibase

62775452

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(methylamino)cyclohexyl]-1H-pyrazole-3-carboxamide N-[4-(methylamino)cyclohexyl]-1H…

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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)	0.45	2.12	-46.67	4	5	1	74	223.3	3	↓ MOL2 SDF SMILES Flexibase

62775454

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(ethylamino)cyclohexyl]-1H-pyrazole-3-carboxamide N-[4-(ethylamino)cyclohexyl]-1H-…

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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)	0.83	2.55	-44.36	4	5	1	74	237.327	4	↓ MOL2 SDF SMILES Flexibase

62775456

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(propylamino)cyclohexyl]-1H-pyrazole-3-carboxamide N-[4-(propylamino)cyclohexyl]-1H…

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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)	1.33	3.32	-45.19	4	5	1	74	251.354	5	↓ MOL2 SDF SMILES Flexibase

62778126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S)-2-aminocyclohexyl]-1H-pyrazole-3-carboxamide N-[(1R,2S)-2-aminocyclohexyl]-1H…

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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)	0.02	0.73	-48.02	5	5	1	85	209.273	2	↓ MOL2 SDF SMILES Flexibase

62778127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S)-2-aminocyclohexyl]-1H-pyrazole-3-carboxamide N-[(1S,2S)-2-aminocyclohexyl]-1H…

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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)	0.02	0.29	-47.57	5	5	1	85	209.273	2	↓ MOL2 SDF SMILES Flexibase

62778128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R)-2-aminocyclohexyl]-1H-pyrazole-3-carboxamide N-[(1R,2R)-2-aminocyclohexyl]-1H…

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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)	0.02	0.29	-47.61	5	5	1	85	209.273	2	↓ MOL2 SDF SMILES Flexibase

62778129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-2-aminocyclohexyl]-1H-pyrazole-3-carboxamide N-[(1S,2R)-2-aminocyclohexyl]-1H…

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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)	0.02	0.73	-48.02	5	5	1	85	209.273	2	↓ MOL2 SDF SMILES Flexibase

62810527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-(4-hydroxycyclohexyl)-1H-pyrazole-3-carboxamide 4-amino-N-(4-hydroxycyclohexyl)-…

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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)	-0.55	-2.53	-10.4	5	6	0	104	224.264	2	↓ MOL2 SDF SMILES Flexibase

69906555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S)-2-aminocyclohexyl]-5-methyl-1H-pyrazole-3-carboxamide N-[(1R,2S)-2-aminocyclohexyl]-5-…

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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)	0.24	1.29	-47.48	5	5	1	85	223.3	2	↓ MOL2 SDF SMILES Flexibase

69906556

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S)-2-aminocyclohexyl]-5-methyl-1H-pyrazole-3-carboxamide N-[(1S,2S)-2-aminocyclohexyl]-5-…

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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)	0.24	0.85	-47.07	5	5	1	85	223.3	2	↓ MOL2 SDF SMILES Flexibase

69906557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R)-2-aminocyclohexyl]-5-methyl-1H-pyrazole-3-carboxamide N-[(1R,2R)-2-aminocyclohexyl]-5-…

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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)	0.24	0.85	-47.07	5	5	1	85	223.3	2	↓ MOL2 SDF SMILES Flexibase

69906558

Analogs

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Popular Name: N-[(1S,2R)-2-aminocyclohexyl]-5-methyl-1H-pyrazole-3-carboxamide N-[(1S,2R)-2-aminocyclohexyl]-5-…

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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)	0.24	1.29	-47.44	5	5	1	85	223.3	2	↓ MOL2 SDF SMILES Flexibase

70110159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-5-isopropyl-1H-pyrazole-3-carboxamide 4-amino-N-[(1S,2R,4R)-2,4-dimeth…

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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)	2.59	4.59	-6.5	4	5	0	84	278.4	3	↓ MOL2 SDF SMILES Flexibase

70110160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-5-isopropyl-1H-pyrazole-3-carboxamide 4-amino-N-[(1S,2R,4S)-2,4-dimeth…

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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)	2.59	3.79	-6.73	4	5	0	84	278.4	3	↓ MOL2 SDF SMILES Flexibase

70110161

Analogs

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Popular Name: 4-amino-N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-5-isopropyl-1H-pyrazole-3-carboxamide 4-amino-N-[(1R,2R,4R)-2,4-dimeth…

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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)	2.59	4.21	-6.69	4	5	0	84	278.4	3	↓ MOL2 SDF SMILES Flexibase

70110162

Analogs

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Popular Name: 4-amino-N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-5-isopropyl-1H-pyrazole-3-carboxamide 4-amino-N-[(1R,2R,4S)-2,4-dimeth…

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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)	2.59	3.97	-6.64	4	5	0	84	278.4	3	↓ MOL2 SDF SMILES Flexibase

70110275

Analogs

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Popular Name: 4-amino-N-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-5-propyl-1H-pyrazole-3-carboxamide 4-amino-N-[(1R,2S,4S)-2,4-dimeth…

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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)	2.61	4.77	-6.7	4	5	0	84	278.4	4	↓ MOL2 SDF SMILES Flexibase

70110276

Analogs

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Popular Name: 4-amino-N-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-5-propyl-1H-pyrazole-3-carboxamide 4-amino-N-[(1S,2S,4S)-2,4-dimeth…

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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)	2.61	4.39	-6.91	4	5	0	84	278.4	4	↓ MOL2 SDF SMILES Flexibase

70110277

Analogs

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Popular Name: 4-amino-N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-5-propyl-1H-pyrazole-3-carboxamide 4-amino-N-[(1R,2S,4R)-2,4-dimeth…

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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)	2.61	3.98	-6.98	4	5	0	84	278.4	4	↓ MOL2 SDF SMILES Flexibase

70110278

Analogs

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Popular Name: 4-amino-N-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-5-propyl-1H-pyrazole-3-carboxamide 4-amino-N-[(1S,2S,4R)-2,4-dimeth…

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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)	2.61	4.16	-6.92	4	5	0	84	278.4	4	↓ MOL2 SDF SMILES Flexibase

70110307

Analogs

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Popular Name: 4-amino-N-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-5-ethyl-1H-pyrazole-3-carboxamide 4-amino-N-[(1R,2S,4S)-2,4-dimeth…

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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)	2.11	3.99	-6.96	4	5	0	84	264.373	3	↓ MOL2 SDF SMILES Flexibase

70110308

Analogs

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Popular Name: 4-amino-N-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-5-ethyl-1H-pyrazole-3-carboxamide 4-amino-N-[(1S,2S,4S)-2,4-dimeth…

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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)	2.11	3.61	-7.17	4	5	0	84	264.373	3	↓ MOL2 SDF SMILES Flexibase

70110309

Analogs

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Popular Name: 4-amino-N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-5-ethyl-1H-pyrazole-3-carboxamide 4-amino-N-[(1R,2S,4R)-2,4-dimeth…

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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)	2.11	3.2	-7.25	4	5	0	84	264.373	3	↓ MOL2 SDF SMILES Flexibase

70110310

Analogs

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Popular Name: 4-amino-N-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-5-ethyl-1H-pyrazole-3-carboxamide 4-amino-N-[(1S,2S,4R)-2,4-dimeth…

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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)	2.11	3.38	-7.19	4	5	0	84	264.373	3	↓ MOL2 SDF SMILES Flexibase

70110347

Analogs

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Popular Name: 4-amino-N-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-5-methyl-1H-pyrazole-3-carboxamide 4-amino-N-[(1R,2S,4S)-2,4-dimeth…

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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)	1.54	3.25	-7.33	4	5	0	84	250.346	2	↓ MOL2 SDF SMILES Flexibase

70110348

Analogs

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Popular Name: 4-amino-N-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-5-methyl-1H-pyrazole-3-carboxamide 4-amino-N-[(1S,2S,4S)-2,4-dimeth…

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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)	1.54	2.87	-7.52	4	5	0	84	250.346	2	↓ MOL2 SDF SMILES Flexibase

70110349

Analogs

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Popular Name: 4-amino-N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-5-methyl-1H-pyrazole-3-carboxamide 4-amino-N-[(1R,2S,4R)-2,4-dimeth…

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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)	1.54	2.46	-7.6	4	5	0	84	250.346	2	↓ MOL2 SDF SMILES Flexibase

70110350

Analogs

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Popular Name: 4-amino-N-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-5-methyl-1H-pyrazole-3-carboxamide 4-amino-N-[(1S,2S,4R)-2,4-dimeth…

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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)	1.54	2.64	-7.54	4	5	0	84	250.346	2	↓ MOL2 SDF SMILES Flexibase

49429728

Analogs

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Popular Name: N-cyclohexyl-5-isopropyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide N-cyclohexyl-5-isopropyl-N-prop-…

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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)	3.34	8.19	-8.78	1	4	0	49	273.38	4	↓ MOL2 SDF SMILES Flexibase

42091528

Analogs

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Popular Name: 1-tert-butyl-N-cyclohexyl-5-methyl-pyrazole-3-carboxamide 1-tert-butyl-N-cyclohexyl-5-meth…

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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)	3.13	6.33	-9.51	1	4	0	47	263.385	3	↓ MOL2 SDF SMILES Flexibase

42091837

Analogs

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Popular Name: 1-tert-butyl-5-methyl-N-(4-methylcyclohexyl)pyrazole-3-carboxamide 1-tert-butyl-5-methyl-N-(4-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)	2.90	6.94	-9.37	1	4	0	47	277.412	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 75092
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 = 75092 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=75092&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', {
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