ZINC 12

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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)	3.31	-0.38	-7.88	1	4	0	46	328.597	3	↓ MOL2 SDF SMILES Flexibase

6729824

Analogs

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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)	2.81	0.82	-10.66	1	4	0	46	243.31	4	↓ MOL2 SDF SMILES Flexibase

20614330

Analogs

20614485

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

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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)	1.82	6.28	-66.47	1	6	-1	87	272.284	3	↓ MOL2 SDF SMILES Flexibase

20614416

Analogs

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Popular Name: 3-[(2-ethoxyphenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(2-ethoxyphenyl)carbamoyl]-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)	1.40	5.16	-65.83	1	7	-1	96	288.283	5	↓ MOL2 SDF SMILES Flexibase

20614418

Analogs

20614420

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Popular Name: 1-methyl-3-[(4-sec-butylphenyl)carbamoyl]pyrazole-4-carboxylic 1-methyl-3-[(4-sec-butylphenyl)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)	2.87	7.39	-66.09	1	6	-1	87	300.338	5	↓ MOL2 SDF SMILES Flexibase

20614420

Analogs

20614418

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Popular Name: 1-methyl-3-[(4-sec-butylphenyl)carbamoyl]pyrazole-4-carboxylic 1-methyl-3-[(4-sec-butylphenyl)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)	2.87	7.39	-65.92	1	6	-1	87	300.338	5	↓ MOL2 SDF SMILES Flexibase

20614422

Analogs

20614471

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Popular Name: 3-[(3,5-dimethylphenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(3,5-dimethylphenyl)carbamoyl…

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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)	1.84	6.11	-66.26	1	6	-1	87	272.284	3	↓ MOL2 SDF SMILES Flexibase

20614425

Analogs

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Popular Name: 3-[(3-chloro-2-methyl-phenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(3-chloro-2-methyl-phenyl)car…

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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)	2.05	6.14	-61.95	1	6	-1	87	292.702	3	↓ MOL2 SDF SMILES Flexibase

20614467

Analogs

36615501

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Popular Name: 3-[(5-tert-butyl-2-methoxy-phenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(5-tert-butyl-2-methoxy-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)	2.71	6.55	-67.83	1	7	-1	96	330.364	5	↓ MOL2 SDF SMILES Flexibase

20614469

Analogs

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Popular Name: 3-[(3-chlorophenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(3-chlorophenyl)carbamoyl]-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)	1.67	5.31	-67.05	1	6	-1	87	278.675	3	↓ MOL2 SDF SMILES Flexibase

20614471

Analogs

20614536
20614422

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Popular Name: 1-methyl-3-(m-tolylcarbamoyl)pyrazole-4-carboxylic 1-methyl-3-(m-tolylcarbamoyl)pyr…

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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)	1.44	5.47	-66.53	1	6	-1	87	258.257	3	↓ MOL2 SDF SMILES Flexibase

20614477

Analogs

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Popular Name: 3-[(4-chlorophenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(4-chlorophenyl)carbamoyl]-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)	1.70	5.3	-63.24	1	6	-1	87	278.675	3	↓ MOL2 SDF SMILES Flexibase

20614479

Analogs

34627386

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Popular Name: 1-methyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrazole-4-carboxylic 1-methyl-3-[[3-(trifluoromethyl)…

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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)	1.89	5.8	-68.6	1	6	-1	87	312.227	4	↓ MOL2 SDF SMILES Flexibase

20614481

Analogs

36615477
36615507

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Popular Name: 3-[(3-methoxy-5-nitro-phenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(3-methoxy-5-nitro-phenyl)car…

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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	4.78	-62.52	1	10	-1	142	319.253	5	↓ MOL2 SDF SMILES Flexibase

20614485

Analogs

20614330

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Popular Name: 3-[(2,5-dimethylphenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(2,5-dimethylphenyl)carbamoyl…

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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)	1.84	6.27	-66.64	1	6	-1	87	272.284	3	↓ MOL2 SDF SMILES Flexibase

20614487

Analogs

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Popular Name: 3-[(3-fluorophenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(3-fluorophenyl)carbamoyl]-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)	1.16	4.86	-68.69	1	6	-1	87	262.22	3	↓ MOL2 SDF SMILES Flexibase

20614489

Analogs

36615485

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Popular Name: 3-[(3-bromophenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(3-bromophenyl)carbamoyl]-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)	1.80	5.41	-66.8	1	6	-1	87	323.126	3	↓ MOL2 SDF SMILES Flexibase

20614491

Analogs

36615432

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Popular Name: 1-methyl-3-[(2,4,6-trimethylphenyl)carbamoyl]pyrazole-4-carboxylic 1-methyl-3-[(2,4,6-trimethylphen…

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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	6.95	-65.48	1	6	-1	87	286.311	3	↓ MOL2 SDF SMILES Flexibase

20614521

Analogs

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Popular Name: 3-[(5-chloro-2-methyl-phenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(5-chloro-2-methyl-phenyl)car…

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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)	2.07	6.07	-67.04	1	6	-1	87	292.702	3	↓ MOL2 SDF SMILES Flexibase

20614523

Analogs

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Popular Name: 3-[(3-chloro-4-methoxy-phenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(3-chloro-4-methoxy-phenyl)ca…

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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)	1.68	4.65	-68.74	1	7	-1	96	308.701	4	↓ MOL2 SDF SMILES Flexibase

20614528

Analogs

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Popular Name: 3-[(4-methoxy-2-methyl-phenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(4-methoxy-2-methyl-phenyl)ca…

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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	4.92	-65.64	1	7	-1	96	288.283	4	↓ MOL2 SDF SMILES Flexibase

20614530

Analogs

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Popular Name: 3-[(2,6-dibromo-4-nitro-phenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(2,6-dibromo-4-nitro-phenyl)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)	2.45	7.28	-59.17	1	9	-1	133	447.019	4	↓ MOL2 SDF SMILES Flexibase

20614532

Analogs

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Popular Name: 3-[(3,4-dichlorophenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(3,4-dichlorophenyl)carbamoyl…

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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)	2.30	5.76	-64.76	1	6	-1	87	313.12	3	↓ MOL2 SDF SMILES Flexibase

20614536

Analogs

20614471

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Popular Name: 3-[(3,4-dimethylphenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(3,4-dimethylphenyl)carbamoyl…

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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)	1.84	6.13	-66.56	1	6	-1	87	272.284	3	↓ MOL2 SDF SMILES Flexibase

20614539

Analogs

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Popular Name: 3-[(5-fluoro-2-methyl-phenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(5-fluoro-2-methyl-phenyl)car…

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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)	1.56	5.63	-68.86	1	6	-1	87	276.247	3	↓ MOL2 SDF SMILES Flexibase

20614540

Analogs

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Popular Name: 3-[(4-fluoro-2-methyl-phenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(4-fluoro-2-methyl-phenyl)car…

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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)	1.56	5.68	-63.47	1	6	-1	87	276.247	3	↓ MOL2 SDF SMILES Flexibase

20614542

Analogs

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Popular Name: 3-[(3-chloro-4-fluoro-phenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(3-chloro-4-fluoro-phenyl)car…

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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)	1.79	5.35	-65.38	1	6	-1	87	296.665	3	↓ MOL2 SDF SMILES Flexibase

20614548

Analogs

20614566

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Popular Name: 3-[(2,6-dimethylphenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(2,6-dimethylphenyl)carbamoyl…

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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)	0.88	6.24	-63.93	1	6	-1	87	272.284	3	↓ MOL2 SDF SMILES Flexibase

20614556

Analogs

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Popular Name: 3-[(2-isopropyl-6-methyl-phenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(2-isopropyl-6-methyl-phenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.47	7.54	-64.15	1	6	-1	87	300.338	4	↓ MOL2 SDF SMILES Flexibase

20614558

Analogs

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Popular Name: 3-[(5-chloro-2-methoxy-phenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(5-chloro-2-methoxy-phenyl)ca…

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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)	1.68	4.73	-66.47	1	7	-1	96	308.701	4	↓ MOL2 SDF SMILES Flexibase

20614562

Analogs

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Popular Name: 3-[(3,5-dimethoxyphenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(3,5-dimethoxyphenyl)carbamoy…

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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)	1.06	3.42	-69.13	1	8	-1	106	304.282	5	↓ MOL2 SDF SMILES Flexibase

20614564

Analogs

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Popular Name: 3-[(2,4-dimethoxyphenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(2,4-dimethoxyphenyl)carbamoy…

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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)	1.06	3.54	-65.27	1	8	-1	106	304.282	5	↓ MOL2 SDF SMILES Flexibase

20614566

Analogs

36615478
36617508
36617533
20614548

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Popular Name: 1-methyl-3-(o-tolylcarbamoyl)pyrazole-4-carboxylic 1-methyl-3-(o-tolylcarbamoyl)pyr…

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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)	1.42	5.62	-66.1	1	6	-1	87	258.257	3	↓ MOL2 SDF SMILES Flexibase

20614567

Analogs

36615477

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Popular Name: 1-methyl-3-[(4-methyl-3-nitro-phenyl)carbamoyl]pyrazole-4-carboxylic 1-methyl-3-[(4-methyl-3-nitro-ph…

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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	6	-60.17	1	9	-1	133	303.254	4	↓ MOL2 SDF SMILES Flexibase

20614577

Analogs

20614583
34627386
36615478

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Popular Name: 3-[(4-isopropylphenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(4-isopropylphenyl)carbamoyl]…

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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)	2.53	6.73	-66.01	1	6	-1	87	286.311	4	↓ MOL2 SDF SMILES Flexibase

20614578

Analogs

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Popular Name: 3-[(3-ethylphenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(3-ethylphenyl)carbamoyl]-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)	1.91	6.23	-65.56	1	6	-1	87	272.284	4	↓ MOL2 SDF SMILES Flexibase

20614580

Analogs

20614882

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-tert-butylphenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(2-tert-butylphenyl)carbamoyl…

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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)	2.68	7.53	-65.36	1	6	-1	87	300.338	4	↓ MOL2 SDF SMILES Flexibase

20614583

Analogs

34627386
20614577

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-ethylphenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(4-ethylphenyl)carbamoyl]-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)	1.93	6.23	-66.05	1	6	-1	87	272.284	4	↓ MOL2 SDF SMILES Flexibase

20614751

Analogs

36615478
36617508
36617533

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[4-(acetyl-methyl-amino)phenyl]carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[[4-(acetyl-methyl-amino)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)	0.48	5	-68.71	1	8	-1	107	315.309	4	↓ MOL2 SDF SMILES Flexibase

20614851

Analogs

36615485
36615498

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-bromo-3-methyl-phenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(4-bromo-3-methyl-phenyl)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)	2.20	6.05	-63.45	1	6	-1	87	337.153	3	↓ MOL2 SDF SMILES Flexibase

20614853

Analogs

36615485
36615495

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-bromo-2-methyl-phenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(4-bromo-2-methyl-phenyl)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)	2.20	6.23	-63.11	1	6	-1	87	337.153	3	↓ MOL2 SDF SMILES Flexibase

20614869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-ethylphenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(2-ethylphenyl)carbamoyl]-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)	1.88	6.41	-65.61	1	6	-1	87	272.284	4	↓ MOL2 SDF SMILES Flexibase

20614882

Analogs

20614580

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-isopropylphenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(2-isopropylphenyl)carbamoyl]…

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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	6.95	-65.79	1	6	-1	87	286.311	4	↓ MOL2 SDF SMILES Flexibase

20614923

Analogs

36615485

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-bromo-3-chloro-phenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(4-bromo-3-chloro-phenyl)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)	2.43	5.86	-64.53	1	6	-1	87	357.571	3	↓ MOL2 SDF SMILES Flexibase

20614939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2,3-dimethoxyphenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(2,3-dimethoxyphenyl)carbamoy…

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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)	0.84	4.22	-64.22	1	8	-1	106	304.282	5	↓ MOL2 SDF SMILES Flexibase

20615809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5-methoxycarbonyl-2-methyl-phenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(5-methoxycarbonyl-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)	1.56	6.21	-77.39	1	8	-1	113	316.293	5	↓ MOL2 SDF SMILES Flexibase

20616070

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-3-[(4-propoxycarbonylphenyl)carbamoyl]pyrazole-4-carboxylic 1-methyl-3-[(4-propoxycarbonylph…

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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)	2.07	7.16	-63.9	1	8	-1	113	330.32	7	↓ MOL2 SDF SMILES Flexibase

20616072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[4-(difluoromethoxy)phenyl]carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[[4-(difluoromethoxy)phenyl]ca…

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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)	1.63	4.37	-69.82	1	7	-1	96	310.236	5	↓ MOL2 SDF SMILES Flexibase

20616085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3-methoxycarbonylphenyl)carbamoyl]-1-methyl-pyrazole-4-carboxylic 3-[(3-methoxycarbonylphenyl)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)	1.16	5.45	-76.96	1	8	-1	113	302.266	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3462
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 = 3462 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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