ZINC 12

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)	1.12	4.83	-13	3	5	0	75	276.315	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	4.86	-13.94	3	5	0	75	276.315	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	4.98	-36.29	4	5	1	76	277.323	3	↓ MOL2 SDF SMILES Flexibase

35366547

Analogs

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Popular Name: N-(2-amino-2-oxo-ethyl)-N-[(4-aminophenyl)methyl]-1-methyl-pyrazole-4-carboxamide N-(2-amino-2-oxo-ethyl)-N-[(4-am…

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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)	-1.51	1.22	-17.58	4	7	0	107	287.323	5	↓ MOL2 SDF SMILES Flexibase

35366683

Analogs

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Popular Name: N-(2-amino-2-oxo-ethyl)-N-[(3-aminophenyl)methyl]-1-methyl-pyrazole-4-carboxamide N-(2-amino-2-oxo-ethyl)-N-[(3-am…

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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	1.21	-17.48	4	7	0	107	287.323	5	↓ MOL2 SDF SMILES Flexibase

35366819

Analogs

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Popular Name: N-(2-amino-2-oxo-ethyl)-N-[(2-aminophenyl)methyl]-1-methyl-pyrazole-4-carboxamide N-(2-amino-2-oxo-ethyl)-N-[(2-am…

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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)	-1.15	1.87	-16.85	4	7	0	107	287.323	5	↓ MOL2 SDF SMILES Flexibase

45414656

Analogs

37841294
37841293

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Popular Name: N-[(1S)-1-(2,5-difluorophenyl)ethyl]-1,5-dimethyl-pyrazole-4-carboxamide N-[(1S)-1-(2,5-difluorophenyl)et…

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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)	1.94	5.88	-10.19	1	4	0	47	279.29	3	↓ MOL2 SDF SMILES Flexibase

45414657

Analogs

37841294
37841293

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Popular Name: N-[(1R)-1-(2,5-difluorophenyl)ethyl]-1,5-dimethyl-pyrazole-4-carboxamide N-[(1R)-1-(2,5-difluorophenyl)et…

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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)	1.94	5.86	-10.14	1	4	0	47	279.29	3	↓ MOL2 SDF SMILES Flexibase

52878708

Analogs

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Popular Name: (2R)-2-[(1-methylpyrazole-4-carbonyl)amino]-2-phenyl-propanoic (2R)-2-[(1-methylpyrazole-4-carb…

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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)	0.78	6.32	-58.99	1	6	-1	87	272.284	4	↓ MOL2 SDF SMILES Flexibase

52878710

Analogs

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Popular Name: (2S)-2-[(1-methylpyrazole-4-carbonyl)amino]-2-phenyl-propanoic (2S)-2-[(1-methylpyrazole-4-carb…

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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)	0.78	6.32	-58.89	1	6	-1	87	272.284	4	↓ MOL2 SDF SMILES Flexibase

52878749

Analogs

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Popular Name: (2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-2-phenyl-propanoic (2S)-2-[(1,5-dimethylpyrazole-4-…

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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)	1.00	6.75	-59.02	1	6	-1	87	286.311	4	↓ MOL2 SDF SMILES Flexibase

52878751

Analogs

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Popular Name: (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-2-phenyl-propanoic (2R)-2-[(1,5-dimethylpyrazole-4-…

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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)	1.00	6.75	-58.76	1	6	-1	87	286.311	4	↓ MOL2 SDF SMILES Flexibase

52879073

Analogs

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Popular Name: (2R)-2-phenyl-2-(1H-pyrazole-4-carbonylamino)propanoic (2R)-2-phenyl-2-(1H-pyrazole-4-c…

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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)	0.71	5.01	-57.45	2	6	-1	98	258.257	4	↓ MOL2 SDF SMILES Flexibase

52879075

Analogs

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Popular Name: (2S)-2-phenyl-2-(1H-pyrazole-4-carbonylamino)propanoic (2S)-2-phenyl-2-(1H-pyrazole-4-c…

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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)	0.71	5.01	-57.41	2	6	-1	98	258.257	4	↓ MOL2 SDF SMILES Flexibase

52879077

Analogs

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Popular Name: (2S)-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-phenyl-propanoic (2S)-2-[(3,5-dimethyl-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)	1.16	6.08	-55.83	2	6	-1	98	286.311	4	↓ MOL2 SDF SMILES Flexibase

52879079

Analogs

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Popular Name: (2R)-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-phenyl-propanoic (2R)-2-[(3,5-dimethyl-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)	1.16	6.08	-58.26	2	6	-1	98	286.311	4	↓ MOL2 SDF SMILES Flexibase

52898682

Analogs

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Popular Name: N-[[4-(2-aminoethyl)phenyl]methyl]-1-methyl-pyrazole-4-carboxamide N-[[4-(2-aminoethyl)phenyl]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)	-0.11	3.19	-54.28	4	5	1	75	259.333	5	↓ MOL2 SDF SMILES Flexibase

52898700

Analogs

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Popular Name: N-[[4-(2-aminoethyl)phenyl]methyl]-1,3,5-trimethyl-pyrazole-4-carboxamide N-[[4-(2-aminoethyl)phenyl]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)	0.33	4.17	-55.54	4	5	1	75	287.387	5	↓ MOL2 SDF SMILES Flexibase

52899039

Analogs

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Popular Name: N-[[4-(2-aminoethyl)phenyl]methyl]-1,5-dimethyl-pyrazole-4-carboxamide N-[[4-(2-aminoethyl)phenyl]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)	0.11	3.7	-53.76	4	5	1	75	273.36	5	↓ MOL2 SDF SMILES Flexibase

52899083

Analogs

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Popular Name: N-[[4-(2-aminoethyl)phenyl]methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide N-[[4-(2-aminoethyl)phenyl]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)	0.27	2.95	-54.24	5	5	1	85	273.36	5	↓ MOL2 SDF SMILES Flexibase

52899085

Analogs

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Popular Name: N-[[4-(2-aminoethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide N-[[4-(2-aminoethyl)phenyl]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)	-0.18	1.88	-53.13	5	5	1	85	245.306	5	↓ MOL2 SDF SMILES Flexibase

52925827

Analogs

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Popular Name: N-[(3-aminophenyl)methyl]-1-methyl-pyrazole-4-carboxamide N-[(3-aminophenyl)methyl]-1-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)	-0.04	2.24	-10.06	3	5	0	73	230.271	3	↓ MOL2 SDF SMILES Flexibase

52925828

Analogs

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Popular Name: N-[(3-aminophenyl)methyl]-1,3,5-trimethyl-pyrazole-4-carboxamide N-[(3-aminophenyl)methyl]-1,3,5-…

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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)	0.40	3.22	-11.15	3	5	0	73	258.325	3	↓ MOL2 SDF SMILES Flexibase

52925835

Analogs

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

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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)	0.18	2.75	-9.65	3	5	0	73	244.298	3	↓ MOL2 SDF SMILES Flexibase

52942894

Analogs

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Popular Name: 3,5-dimethyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide 3,5-dimethyl-N-[(3-nitrophenyl)m…

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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)	1.22	4.84	-14.02	2	7	0	104	274.28	4	↓ MOL2 SDF SMILES Flexibase

11838179

Analogs

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Popular Name: N-[[4-(isopropylsulfamoylmethyl)phenyl]methyl]-1,5-dimethyl-pyrazole-4-carboxamide N-[[4-(isopropylsulfamoylmethyl)…

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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)	0.93	-5.53	-17.97	2	7	0	93	364.471	7	↓ MOL2 SDF SMILES Flexibase

11984770

Analogs

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

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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)	1.67	0.72	-9.58	1	4	0	47	261.3	3	↓ MOL2 SDF SMILES Flexibase

12015514

Analogs

12015515

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Popular Name: N-benzyl-N,1,3-trimethyl-pyrazole-4-carboxamide N-benzyl-N,1,3-trimethyl-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)	0.90	6.69	-13.27	0	4	0	38	243.31	3	↓ MOL2 SDF SMILES Flexibase

12015515

Analogs

12015514

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Popular Name: N-benzyl-N-ethyl-1,3-dimethyl-pyrazole-4-carboxamide N-benzyl-N-ethyl-1,3-dimethyl-py…

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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)	1.28	1.97	-12.86	0	4	0	38	257.337	4	↓ MOL2 SDF SMILES Flexibase

12015516

Analogs

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Popular Name: N-benzyl-N-isopropyl-1,3-dimethyl-pyrazole-4-carboxamide N-benzyl-N-isopropyl-1,3-dimethy…

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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)	1.58	2.63	-12.58	0	4	0	38	271.364	4	↓ MOL2 SDF SMILES Flexibase

12015517

Analogs

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Popular Name: N-benzyl-N-(2-hydroxyethyl)-1,3-dimethyl-pyrazole-4-carboxamide N-benzyl-N-(2-hydroxyethyl)-1,3-…

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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)	0.27	-0.59	-14.65	1	5	0	58	273.336	5	↓ MOL2 SDF SMILES Flexibase

12015518

Analogs

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Popular Name: N-benzyl-N-butyl-1,3-dimethyl-pyrazole-4-carboxamide N-benzyl-N-butyl-1,3-dimethyl-py…

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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)	2.34	2.16	-12.61	0	4	0	38	285.391	6	↓ MOL2 SDF SMILES Flexibase

12015610

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-1,3-dimethyl-pyrazole-4-carboxamide N-[(2-chlorophenyl)methyl]-1,3-d…

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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	-0.41	-12.15	1	4	0	47	263.728	3	↓ MOL2 SDF SMILES Flexibase

12015611

Analogs

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

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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)	1.19	-0.21	-12.82	1	5	0	56	259.309	4	↓ MOL2 SDF SMILES Flexibase

12015612

Analogs

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Popular Name: N-[(2-methoxyphenyl)methyl]-1,3-dimethyl-pyrazole-4-carboxamide N-[(2-methoxyphenyl)methyl]-1,3-…

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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)	1.14	-0.16	-13.15	1	5	0	56	259.309	4	↓ MOL2 SDF SMILES Flexibase

12015613

Analogs

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Popular Name: 1,3-dimethyl-N-(p-tolylmethyl)pyrazole-4-carboxamide 1,3-dimethyl-N-(p-tolylmethyl)py…

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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)	1.58	5.67	-11.59	1	4	0	47	243.31	3	↓ MOL2 SDF SMILES Flexibase

12015615

Analogs

12015616
40047661
40047663

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Popular Name: 1,3-dimethyl-N-[(1R)-1-phenylethyl]pyrazole-4-carboxamide 1,3-dimethyl-N-[(1R)-1-phenyleth…

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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)	1.69	5.82	-12.51	1	4	0	47	243.31	3	↓ MOL2 SDF SMILES Flexibase

12015616

Analogs

40047661
40047663
12015615

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Popular Name: 1,3-dimethyl-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide 1,3-dimethyl-N-[(1S)-1-phenyleth…

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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)	1.69	5.82	-12.49	1	4	0	47	243.31	3	↓ MOL2 SDF SMILES Flexibase

12015618

Analogs

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

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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)	1.81	-0.37	-11.67	1	4	0	47	263.728	3	↓ MOL2 SDF SMILES Flexibase

12015715

Analogs

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

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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)	1.16	-0.21	-12.95	1	5	0	56	259.309	4	↓ MOL2 SDF SMILES Flexibase

12015717

Analogs

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Popular Name: N-[(2,6-difluorophenyl)methyl]-1,3-dimethyl-pyrazole-4-carboxamide N-[(2,6-difluorophenyl)methyl]-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)	1.36	1.17	-14.03	1	4	0	47	265.263	3	↓ MOL2 SDF SMILES Flexibase

12015748

Analogs

12015749

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Popular Name: N-benzyl-1-isopropyl-N,3-dimethyl-pyrazole-4-carboxamide N-benzyl-1-isopropyl-N,3-dimethy…

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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)	1.64	1.73	-12.77	0	4	0	38	271.364	4	↓ MOL2 SDF SMILES Flexibase

12015749

Analogs

12015748

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Popular Name: N-benzyl-N-ethyl-1-isopropyl-3-methyl-pyrazole-4-carboxamide N-benzyl-N-ethyl-1-isopropyl-3-m…

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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)	2.02	2.24	-11.19	0	4	0	38	285.391	5	↓ MOL2 SDF SMILES Flexibase

12015750

Analogs

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Popular Name: N-benzyl-N,1-diisopropyl-3-methyl-pyrazole-4-carboxamide N-benzyl-N,1-diisopropyl-3-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)	2.31	2.23	-11.63	0	4	0	38	299.418	5	↓ MOL2 SDF SMILES Flexibase

12015855

Analogs

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Popular Name: N-benzyl-1-isopropyl-3-methyl-pyrazole-4-carboxamide N-benzyl-1-isopropyl-3-methyl-py…

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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)	1.87	-0.02	-10.55	1	4	0	47	257.337	4	↓ MOL2 SDF SMILES Flexibase

12015856

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-1-isopropyl-3-methyl-pyrazole-4-carboxamide N-[(2-chlorophenyl)methyl]-1-iso…

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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)	2.50	-0.2	-11.13	1	4	0	47	291.782	4	↓ MOL2 SDF SMILES Flexibase

12015857

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-1-isopropyl-3-methyl-pyrazole-4-carboxamide N-[(4-fluorophenyl)methyl]-1-iso…

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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)	2.03	0.72	-11.13	1	4	0	47	275.327	4	↓ MOL2 SDF SMILES Flexibase

12015858

Analogs

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Popular Name: 1-isopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-pyrazole-4-carboxamide 1-isopropyl-N-[(4-methoxyphenyl)…

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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)	1.92	0	-11.7	1	5	0	56	287.363	5	↓ MOL2 SDF SMILES Flexibase

12015859

Analogs

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Popular Name: 1-isopropyl-N-[(2-methoxyphenyl)methyl]-3-methyl-pyrazole-4-carboxamide 1-isopropyl-N-[(2-methoxyphenyl)…

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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)	1.88	0.06	-12.13	1	5	0	56	287.363	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 8273
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 = 8273 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8273&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": "8273"        

    });
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