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)	1.77	7.53	-47.78	2	5	1	51	301.414	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	5.3	-11.49	1	5	0	50	300.406	5	↓ MOL2 SDF SMILES Flexibase

71576240

Analogs

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Popular Name: N-[(2R)-2-(dimethylamino)-2-(m-tolyl)ethyl]-1,3-dimethyl-pyrazole-4-carboxamide N-[(2R)-2-(dimethylamino)-2-(m-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)	1.77	7.54	-48.54	2	5	1	51	301.414	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	5.51	-13.01	1	5	0	50	300.406	5	↓ MOL2 SDF SMILES Flexibase

53347868

Analogs

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Popular Name: 5-chloro-N-[2-(2,5-dimethoxyphenyl)ethyl]-1,3-dimethyl-pyrazole-4-carboxamide 5-chloro-N-[2-(2,5-dimethoxyphen…

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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)	2.38	4.66	-12.01	1	6	0	65	337.807	6	↓ MOL2 SDF SMILES Flexibase

12015621

Analogs

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Popular Name: 1,3-dimethyl-N-phenethyl-pyrazole-4-carboxamide 1,3-dimethyl-N-phenethyl-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)	1.53	5.75	-14.17	1	4	0	47	243.31	4	↓ MOL2 SDF SMILES Flexibase

12015622

Analogs

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Popular Name: N-[2-(2-methoxyphenyl)ethyl]-1,3-dimethyl-pyrazole-4-carboxamide N-[2-(2-methoxyphenyl)ethyl]-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)	1.54	0.01	-15.12	1	5	0	56	273.336	5	↓ MOL2 SDF SMILES Flexibase

12015623

Analogs

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

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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)	1.18	0.25	-18.71	1	6	0	65	303.362	6	↓ MOL2 SDF SMILES Flexibase

12015624

Analogs

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Popular Name: N-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-pyrazole-4-carboxamide N-[2-(4-methoxyphenyl)ethyl]-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)	1.59	-0.07	-15.96	1	5	0	56	273.336	5	↓ MOL2 SDF SMILES Flexibase

12015716

Analogs

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Popular Name: N-[2-(3-methoxyphenyl)ethyl]-1,3-dimethyl-pyrazole-4-carboxamide N-[2-(3-methoxyphenyl)ethyl]-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)	1.57	-0.07	-15.88	1	5	0	56	273.336	5	↓ MOL2 SDF SMILES Flexibase

12015721

Analogs

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Popular Name: N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-pyrazole-4-carboxamide N-[2-(4-fluorophenyl)ethyl]-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)	1.70	0.65	-15.63	1	4	0	47	261.3	4	↓ MOL2 SDF SMILES Flexibase

12015724

Analogs

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Popular Name: 1,3-dimethyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrazole-4-carboxamide 1,3-dimethyl-N-[2-(4-sulfamoylph…

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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)	0.23	-6.34	-23.23	3	7	0	107	322.39	5	↓ MOL2 SDF SMILES Flexibase

12015868

Analogs

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

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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)	2.27	0.12	-12.99	1	4	0	47	271.364	5	↓ MOL2 SDF SMILES Flexibase

12015985

Analogs

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

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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)	2.44	0.86	-14.53	1	4	0	47	289.354	5	↓ MOL2 SDF SMILES Flexibase

12024527

Analogs

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Popular Name: 3-tert-butyl-1-methyl-N-phenethyl-pyrazole-4-carboxamide 3-tert-butyl-1-methyl-N-phenethy…

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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)	3.26	0.74	-12.31	1	4	0	47	285.391	5	↓ MOL2 SDF SMILES Flexibase

36164175

Analogs

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Popular Name: N-[2-(3-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide N-[2-(3-fluorophenyl)ethyl]-1H-p…

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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	3.9	-11.91	2	4	0	58	233.246	4	↓ MOL2 SDF SMILES Flexibase

36164180

Analogs

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Popular Name: N-[2-(3-fluorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide N-[2-(3-fluorophenyl)ethyl]-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)	1.83	4.97	-12.27	2	4	0	58	261.3	4	↓ MOL2 SDF SMILES Flexibase

36165125

Analogs

37986672
37986685

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Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide N-[2-(3,4-dimethoxyphenyl)ethyl]…

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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)	0.89	3.03	-15.09	2	6	0	76	275.308	6	↓ MOL2 SDF SMILES Flexibase

36165169

Analogs

36165171

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Popular Name: N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide N-[(2R)-2-(dimethylamino)-2-(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)	1.09	4.25	-44.21	3	6	1	71	289.359	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	1.71	-11.17	2	6	0	70	288.351	6	↓ MOL2 SDF SMILES Flexibase

36165171

Analogs

36165169

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Popular Name: N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide N-[(2S)-2-(dimethylamino)-2-(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)	1.09	4.25	-44.88	3	6	1	71	289.359	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	1.82	-9.66	2	6	0	70	288.351	6	↓ MOL2 SDF SMILES Flexibase

36165179

Analogs

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Popular Name: N-[2-(4-fluorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide N-[2-(4-fluorophenyl)ethyl]-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)	1.85	4.97	-12.21	2	4	0	58	261.3	4	↓ MOL2 SDF SMILES Flexibase

36165217

Analogs

36165219

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Popular Name: N-[(2R)-2-(diethylamino)-2-phenyl-ethyl]-1H-pyrazole-4-carboxamide N-[(2R)-2-(diethylamino)-2-pheny…

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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)	1.80	6.19	-41.28	3	5	1	62	287.387	7	↓ MOL2 SDF SMILES Flexibase

36165219

Analogs

36165217

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Popular Name: N-[(2S)-2-(diethylamino)-2-phenyl-ethyl]-1H-pyrazole-4-carboxamide N-[(2S)-2-(diethylamino)-2-pheny…

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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)	1.80	5.63	-41.48	3	5	1	62	287.387	7	↓ MOL2 SDF SMILES Flexibase

36165270

Analogs

37791548
37791549

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Popular Name: N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide N-[2-(4-methoxyphenyl)ethyl]-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)	1.74	4.2	-12.57	2	5	0	67	273.336	5	↓ MOL2 SDF SMILES Flexibase

36165345

Analogs

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Popular Name: N-[2-(2-fluorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide N-[2-(2-fluorophenyl)ethyl]-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)	1.80	4.95	-12.16	2	4	0	58	261.3	4	↓ MOL2 SDF SMILES Flexibase

36165523

Analogs

37841632

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Popular Name: 3,5-dimethyl-N-phenethyl-1H-pyrazole-4-carboxamide 3,5-dimethyl-N-phenethyl-1H-pyra…

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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	4.9	-10.84	2	4	0	58	243.31	4	↓ MOL2 SDF SMILES Flexibase

36166046

Analogs

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Popular Name: N-[2-(2,4-dichlorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide N-[2-(2,4-dichlorophenyl)ethyl]-…

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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)	2.97	5.83	-11.51	2	4	0	58	312.2	4	↓ MOL2 SDF SMILES Flexibase

22681833

Analogs

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Popular Name: N-[(2R)-2-(2-chlorophenyl)-2-diethylamino-ethyl]-1-methyl-pyrazole-4-carboxamide N-[(2R)-2-(2-chlorophenyl)-2-die…

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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	8.32	-45.47	2	5	1	51	335.859	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	6.78	-11.1	1	5	0	50	334.851	7	↓ MOL2 SDF SMILES Flexibase

22681836

Analogs

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Popular Name: N-[(2S)-2-(2-chlorophenyl)-2-diethylamino-ethyl]-1-methyl-pyrazole-4-carboxamide N-[(2S)-2-(2-chlorophenyl)-2-die…

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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	8.57	-41.89	2	5	1	51	335.859	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	6.68	-10.3	1	5	0	50	334.851	7	↓ MOL2 SDF SMILES Flexibase

23911511

Analogs

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Popular Name: N-[2-(2-methoxyphenyl)ethyl]-1-methyl-pyrazole-4-carboxamide N-[2-(2-methoxyphenyl)ethyl]-1-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)	1.32	4.51	-13.92	1	5	0	56	259.309	5	↓ MOL2 SDF SMILES Flexibase

58305455

Analogs

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Popular Name: N-[(2S)-2-(dimethylamino)-2-(p-tolyl)ethyl]-1,3,5-trimethyl-pyrazole-4-carboxamide N-[(2S)-2-(dimethylamino)-2-(p-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)	2.01	7.94	-45.87	2	5	1	51	315.441	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	5.69	-10.56	1	5	0	50	314.433	5	↓ MOL2 SDF SMILES Flexibase

58305456

Analogs

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Popular Name: N-[(2R)-2-(dimethylamino)-2-(p-tolyl)ethyl]-1,3,5-trimethyl-pyrazole-4-carboxamide N-[(2R)-2-(dimethylamino)-2-(p-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)	2.01	7.94	-45.15	2	5	1	51	315.441	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	5.91	-10.6	1	5	0	50	314.433	5	↓ MOL2 SDF SMILES Flexibase

58332857

Analogs

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

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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)	3.53	6.95	-10.12	1	4	0	47	343.324	5	↓ MOL2 SDF SMILES Flexibase

15940733

Analogs

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Popular Name: 5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-isobutyl-3-methyl-pyrazole-4-carboxamide 5-chloro-N-[2-(3,4-dimethoxyphen…

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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)	3.10	7.23	-13.93	1	6	0	65	379.888	8	↓ MOL2 SDF SMILES Flexibase

62775278

Analogs

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Popular Name: N-[(2S)-2-(4-aminophenyl)-2-hydroxy-ethyl]-1H-pyrazole-4-carboxamide N-[(2S)-2-(4-aminophenyl)-2-hydr…

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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)	-0.67	-1.46	-11.21	5	6	0	104	246.27	4	↓ MOL2 SDF SMILES Flexibase

62775279

Analogs

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Popular Name: N-[(2R)-2-(4-aminophenyl)-2-hydroxy-ethyl]-1H-pyrazole-4-carboxamide N-[(2R)-2-(4-aminophenyl)-2-hydr…

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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)	-0.67	-1.38	-11.12	5	6	0	104	246.27	4	↓ MOL2 SDF SMILES Flexibase

62775357

Analogs

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Popular Name: N-[2-(4-aminophenyl)ethyl]-1H-pyrazole-4-carboxamide N-[2-(4-aminophenyl)ethyl]-1H-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)	0.32	1.71	-11.37	4	5	0	84	230.271	4	↓ MOL2 SDF SMILES Flexibase

62838301

Analogs

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

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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	2.51	-55.8	5	5	1	85	259.333	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.00	2.15	-10.75	4	5	0	84	258.325	4	↓ MOL2 SDF SMILES Flexibase

62838302

Analogs

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

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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	2.51	-56.89	5	5	1	85	259.333	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.00	2.07	-9.98	4	5	0	84	258.325	4	↓ MOL2 SDF SMILES Flexibase

62838303

Analogs

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Popular Name: N-[(2S)-2-amino-2-phenyl-ethyl]-1H-pyrazole-4-carboxamide N-[(2S)-2-amino-2-phenyl-ethyl]-…

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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)	-1.45	1.44	-56.01	5	5	1	85	231.279	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.45	0.99	-9.5	4	5	0	84	230.271	4	↓ MOL2 SDF SMILES Flexibase

62838304

Analogs

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Popular Name: N-[(2R)-2-amino-2-phenyl-ethyl]-1H-pyrazole-4-carboxamide N-[(2R)-2-amino-2-phenyl-ethyl]-…

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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)	-1.45	1.44	-56.03	5	5	1	85	231.279	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.45	1.08	-10.59	4	5	0	84	230.271	4	↓ MOL2 SDF SMILES Flexibase

69457356

Analogs

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Popular Name: 1-ethyl-N-[(1S)-2-(2-fluorophenyl)-1-methyl-ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide 1-ethyl-N-[(1S)-2-(2-fluoropheny…

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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)	3.27	7.79	-13.81	1	4	0	47	343.324	6	↓ MOL2 SDF SMILES Flexibase

69457359

Analogs

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Popular Name: 1-ethyl-N-[(1R)-2-(2-fluorophenyl)-1-methyl-ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide 1-ethyl-N-[(1R)-2-(2-fluoropheny…

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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)	3.27	7.99	-9.24	1	4	0	47	343.324	6	↓ MOL2 SDF SMILES Flexibase

63746266

Analogs

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Popular Name: N,5-dimethyl-N-phenethyl-1H-pyrazole-4-carboxamide N,5-dimethyl-N-phenethyl-1H-pyra…

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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)	1.24	6.16	-9.82	1	4	0	49	243.31	4	↓ MOL2 SDF SMILES Flexibase

64311466

Analogs

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Popular Name: 5-methyl-N-[2-(4-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide 5-methyl-N-[2-(4-nitrophenyl)eth…

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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)	1.43	5.12	-15.34	2	7	0	104	274.28	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12469
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 = 12469 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12469&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": "12469"        

    });
</script>

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