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)	0.87	4.04	-14.13	3	6	0	97	287.298	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.87	4.16	-35.96	4	6	1	98	288.306	3	↓ MOL2 SDF SMILES Flexibase

36138397

Analogs

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Popular Name: 2-(4-aminopyrazol-1-yl)-N-(2-cyano-3-fluoro-phenyl)acetamide 2-(4-aminopyrazol-1-yl)-N-(2-cya…

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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)	0.42	2.95	-13.32	3	6	0	97	259.244	3	↓ MOL2 SDF SMILES Flexibase

20614572

Analogs

20614574

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Popular Name: 1-[(1S)-2-[(2,6-dichlorophenyl)amino]-1-methyl-2-oxo-ethyl]pyrazole-3-carboxylic 1-[(1S)-2-[(2,6-dichlorophenyl)a…

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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)	2.62	6.12	-68.14	1	6	-1	87	327.147	4	↓ MOL2 SDF SMILES Flexibase

20614574

Analogs

20614572

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Popular Name: 1-[(1R)-2-[(2,6-dichlorophenyl)amino]-1-methyl-2-oxo-ethyl]pyrazole-3-carboxylic 1-[(1R)-2-[(2,6-dichlorophenyl)a…

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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)	2.62	6.11	-68.42	1	6	-1	87	327.147	4	↓ MOL2 SDF SMILES Flexibase

20614831

Analogs

20614833
36615384
36615385
36615413
36615414

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Popular Name: 1-[(1S)-2-[(3,4-difluorophenyl)amino]-1-methyl-2-oxo-ethyl]pyrazole-3-carboxylic 1-[(1S)-2-[(3,4-difluorophenyl)a…

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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)	1.62	4.84	-76.47	1	6	-1	87	294.237	4	↓ MOL2 SDF SMILES Flexibase

20614833

Analogs

36615384
36615385
36615413
36615414
20614831

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Popular Name: 1-[(1R)-2-[(3,4-difluorophenyl)amino]-1-methyl-2-oxo-ethyl]pyrazole-3-carboxylic 1-[(1R)-2-[(3,4-difluorophenyl)a…

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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)	1.62	4.85	-73.5	1	6	-1	87	294.237	4	↓ MOL2 SDF SMILES Flexibase

12014607

Analogs

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Popular Name: 1-(2-anilino-2-oxo-ethyl)-N,N,3,5-tetramethyl-pyrazole-4-carboxamide 1-(2-anilino-2-oxo-ethyl)-N,N,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)	0.53	5.7	-21.8	1	6	0	67	300.362	4	↓ MOL2 SDF SMILES Flexibase

36335088

Analogs

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Popular Name: 2-(4-amino-3,5-dimethyl-pyrazol-1-yl)-N-(4-dimethylaminophenyl)acetamide 2-(4-amino-3,5-dimethyl-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)	1.15	3.96	-16.17	3	6	0	76	287.367	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.15	4.1	-34.21	4	6	1	77	288.375	4	↓ MOL2 SDF SMILES Flexibase

36335089

Analogs

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Popular Name: 2-(4-aminopyrazol-1-yl)-N-(4-dimethylaminophenyl)acetamide 2-(4-aminopyrazol-1-yl)-N-(4-dim…

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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)	0.70	2.9	-16.67	3	6	0	76	259.313	4	↓ MOL2 SDF SMILES Flexibase

22364210

Analogs

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Popular Name: 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide 2-[3-(trifluoromethyl)pyrazol-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)	2.67	5.82	-17.73	1	4	0	47	323.196	4	↓ MOL2 SDF SMILES Flexibase

36637080

Analogs

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Popular Name: 2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-N-(3-iodo-4-methyl-phenyl)acetamide 2-(3,5-dimethyl-4-nitro-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)	2.98	8.08	-18.89	1	7	0	93	414.203	4	↓ MOL2 SDF SMILES Flexibase

62464712

Analogs

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Popular Name: (2R)-N-[2-chloro-4-(2-methoxyethylcarbamoylamino)phenyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide (2R)-N-[2-chloro-4-(2-methoxyeth…

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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)	2.10	4.45	-18.28	3	8	0	97	393.875	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	4.57	-35.79	4	8	1	99	394.883	7	↓ MOL2 SDF SMILES Flexibase

13011107

Analogs

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Popular Name: 2-pyrazol-1-yl-N-[4-(trifluoromethyl)phenyl]acetamide 2-pyrazol-1-yl-N-[4-(trifluorome…

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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)	2.09	5.63	-16.54	1	4	0	47	269.226	4	↓ MOL2 SDF SMILES Flexibase

13012058

Analogs

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Popular Name: N-(3-chloro-4-methyl-phenyl)-2-pyrazol-1-yl-acetamide N-(3-chloro-4-methyl-phenyl)-2-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)	2.25	5.73	-17.96	1	4	0	47	249.701	3	↓ MOL2 SDF SMILES Flexibase

13013013

Analogs

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Popular Name: N-(4-chloro-2-fluoro-phenyl)-2-pyrazol-1-yl-acetamide N-(4-chloro-2-fluoro-phenyl)-2-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)	1.96	5.25	-12.45	1	4	0	47	253.664	3	↓ MOL2 SDF SMILES Flexibase

36868013

Analogs

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Popular Name: 2-(4-formyl-3,5-dimethyl-pyrazol-1-yl)-N-phenyl-acetamide 2-(4-formyl-3,5-dimethyl-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)	1.35	5.39	-19.8	1	5	0	64	257.293	4	↓ MOL2 SDF SMILES Flexibase

36868014

Analogs

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Popular Name: 2-(4-formyl-3,5-dimethyl-pyrazol-1-yl)-N-(2-methoxyphenyl)acetamide 2-(4-formyl-3,5-dimethyl-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)	1.36	4.8	-18.43	1	6	0	73	287.319	5	↓ MOL2 SDF SMILES Flexibase

36868015

Analogs

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Popular Name: N-(3-fluorophenyl)-2-(4-formyl-3,5-dimethyl-pyrazol-1-yl)acetamide N-(3-fluorophenyl)-2-(4-formyl-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)	1.49	5.46	-23.18	1	5	0	64	275.283	4	↓ MOL2 SDF SMILES Flexibase

36868016

Analogs

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Popular Name: N-(4-chlorophenyl)-2-(4-formyl-3,5-dimethyl-pyrazol-1-yl)acetamide N-(4-chlorophenyl)-2-(4-formyl-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)	2.03	5.91	-19.85	1	5	0	64	291.738	4	↓ MOL2 SDF SMILES Flexibase

36868017

Analogs

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Popular Name: N-(3-chlorophenyl)-2-(4-formyl-3,5-dimethyl-pyrazol-1-yl)acetamide N-(3-chlorophenyl)-2-(4-formyl-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)	2.01	5.91	-21.78	1	5	0	64	291.738	4	↓ MOL2 SDF SMILES Flexibase

36868018

Analogs

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Popular Name: N-(2-chlorophenyl)-2-(4-formyl-3,5-dimethyl-pyrazol-1-yl)acetamide N-(2-chlorophenyl)-2-(4-formyl-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)	1.98	6.03	-16.76	1	5	0	64	291.738	4	↓ MOL2 SDF SMILES Flexibase

36868019

Analogs

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Popular Name: N-(2-bromophenyl)-2-(4-formyl-3,5-dimethyl-pyrazol-1-yl)acetamide N-(2-bromophenyl)-2-(4-formyl-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)	2.11	6.16	-16.65	1	5	0	64	336.189	4	↓ MOL2 SDF SMILES Flexibase

36868020

Analogs

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Popular Name: N-(2-fluorophenyl)-2-(4-formyl-3,5-dimethyl-pyrazol-1-yl)acetamide N-(2-fluorophenyl)-2-(4-formyl-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)	1.47	5.5	-17.21	1	5	0	64	275.283	4	↓ MOL2 SDF SMILES Flexibase

36868024

Analogs

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Popular Name: 2-(4-formyl-3,5-dimethyl-pyrazol-1-yl)-N-(4-methoxyphenyl)acetamide 2-(4-formyl-3,5-dimethyl-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)	1.41	4.68	-20.61	1	6	0	73	287.319	5	↓ MOL2 SDF SMILES Flexibase

36868025

Analogs

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Popular Name: 2-(4-formyl-3,5-dimethyl-pyrazol-1-yl)-N-(3-methoxyphenyl)acetamide 2-(4-formyl-3,5-dimethyl-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)	1.38	4.69	-23.5	1	6	0	73	287.319	5	↓ MOL2 SDF SMILES Flexibase

36868026

Analogs

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Popular Name: N-(4-bromophenyl)-2-(4-formyl-3,5-dimethyl-pyrazol-1-yl)acetamide N-(4-bromophenyl)-2-(4-formyl-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)	2.16	6.02	-19.83	1	5	0	64	336.189	4	↓ MOL2 SDF SMILES Flexibase

36868027

Analogs

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Popular Name: N-(3-bromophenyl)-2-(4-formyl-3,5-dimethyl-pyrazol-1-yl)acetamide N-(3-bromophenyl)-2-(4-formyl-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)	2.14	6.02	-21.65	1	5	0	64	336.189	4	↓ MOL2 SDF SMILES Flexibase

36868028

Analogs

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Popular Name: 2-(4-formyl-3,5-dimethyl-pyrazol-1-yl)-N-(p-tolyl)acetamide 2-(4-formyl-3,5-dimethyl-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)	1.80	6.07	-19.82	1	5	0	64	271.32	4	↓ MOL2 SDF SMILES Flexibase

36868029

Analogs

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Popular Name: 2-(4-formyl-3,5-dimethyl-pyrazol-1-yl)-N-(o-tolyl)acetamide 2-(4-formyl-3,5-dimethyl-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)	1.75	6.28	-19.71	1	5	0	64	271.32	4	↓ MOL2 SDF SMILES Flexibase

36868030

Analogs

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Popular Name: 2-(4-formyl-3,5-dimethyl-pyrazol-1-yl)-N-(m-tolyl)acetamide 2-(4-formyl-3,5-dimethyl-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)	1.78	6.07	-19.6	1	5	0	64	271.32	4	↓ MOL2 SDF SMILES Flexibase

36868034

Analogs

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Popular Name: N-(4-fluorophenyl)-2-(4-formyl-3,5-dimethyl-pyrazol-1-yl)acetamide N-(4-fluorophenyl)-2-(4-formyl-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)	1.52	5.46	-20.61	1	5	0	64	275.283	4	↓ MOL2 SDF SMILES Flexibase

36868164

Analogs

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Popular Name: 2-[4-(hydroxymethyl)-3,5-dimethyl-pyrazol-1-yl]-N-phenyl-acetamide 2-[4-(hydroxymethyl)-3,5-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)	0.90	2.84	-18.73	2	5	0	67	259.309	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	2.97	-36.58	3	5	1	68	260.317	4	↓ MOL2 SDF SMILES Flexibase

36868165

Analogs

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Popular Name: 2-[4-(hydroxymethyl)-3,5-dimethyl-pyrazol-1-yl]-N-(2-methoxyphenyl)acetamide 2-[4-(hydroxymethyl)-3,5-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)	0.91	2.25	-17.76	2	6	0	76	289.335	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.91	2.38	-34.76	3	6	1	78	290.343	5	↓ MOL2 SDF SMILES Flexibase

36868166

Analogs

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Popular Name: N-(3-fluorophenyl)-2-[4-(hydroxymethyl)-3,5-dimethyl-pyrazol-1-yl]acetamide N-(3-fluorophenyl)-2-[4-(hydroxy…

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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)	1.04	2.91	-21.93	2	5	0	67	277.299	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.04	3.04	-39.92	3	5	1	68	278.307	4	↓ MOL2 SDF SMILES Flexibase

36868167

Analogs

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Popular Name: N-(4-chlorophenyl)-2-[4-(hydroxymethyl)-3,5-dimethyl-pyrazol-1-yl]acetamide N-(4-chlorophenyl)-2-[4-(hydroxy…

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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	3.36	-18.34	2	5	0	67	293.754	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	3.49	-38.3	3	5	1	68	294.762	4	↓ MOL2 SDF SMILES Flexibase

36868168

Analogs

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Popular Name: N-(3-chlorophenyl)-2-[4-(hydroxymethyl)-3,5-dimethyl-pyrazol-1-yl]acetamide N-(3-chlorophenyl)-2-[4-(hydroxy…

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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)	1.55	3.36	-20.46	2	5	0	67	293.754	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	3.49	-38.68	3	5	1	68	294.762	4	↓ MOL2 SDF SMILES Flexibase

36868169

Analogs

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Popular Name: N-(2-chlorophenyl)-2-[4-(hydroxymethyl)-3,5-dimethyl-pyrazol-1-yl]acetamide N-(2-chlorophenyl)-2-[4-(hydroxy…

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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	3.47	-15.79	2	5	0	67	293.754	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	3.6	-34.22	3	5	1	68	294.762	4	↓ MOL2 SDF SMILES Flexibase

36868170

Analogs

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Popular Name: N-(2-bromophenyl)-2-[4-(hydroxymethyl)-3,5-dimethyl-pyrazol-1-yl]acetamide N-(2-bromophenyl)-2-[4-(hydroxym…

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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)	1.66	3.61	-15.61	2	5	0	67	338.205	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	3.74	-34.16	3	5	1	68	339.213	4	↓ MOL2 SDF SMILES Flexibase

36868171

Analogs

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Popular Name: N-(2-fluorophenyl)-2-[4-(hydroxymethyl)-3,5-dimethyl-pyrazol-1-yl]acetamide N-(2-fluorophenyl)-2-[4-(hydroxy…

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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)	1.01	2.94	-16.26	2	5	0	67	277.299	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	3.07	-34.77	3	5	1	68	278.307	4	↓ MOL2 SDF SMILES Flexibase

36868175

Analogs

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Popular Name: 2-[4-(hydroxymethyl)-3,5-dimethyl-pyrazol-1-yl]-N-(4-methoxyphenyl)acetamide 2-[4-(hydroxymethyl)-3,5-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)	0.96	2.13	-19.41	2	6	0	76	289.335	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.96	2.26	-38.33	3	6	1	78	290.343	5	↓ MOL2 SDF SMILES Flexibase

36868176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(hydroxymethyl)-3,5-dimethyl-pyrazol-1-yl]-N-(3-methoxyphenyl)acetamide 2-[4-(hydroxymethyl)-3,5-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)	0.93	2.14	-22.53	2	6	0	76	289.335	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.93	2.27	-39.15	3	6	1	78	290.343	5	↓ MOL2 SDF SMILES Flexibase

36868177

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromophenyl)-2-[4-(hydroxymethyl)-3,5-dimethyl-pyrazol-1-yl]acetamide N-(4-bromophenyl)-2-[4-(hydroxym…

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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	3.46	-18.29	2	5	0	67	338.205	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	3.6	-38.42	3	5	1	68	339.213	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 10471
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 = 10471 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=10471&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": "10471"        

    });
</script>

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