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ZINC Item

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61700728

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-(4-methyl-3-nitro-phenyl)pyrazol-4-amine 1-ethyl-N-(4-methyl-3-nitro-phen…

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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)	3.02	6.73	-9.35	1	6	0	76	246.27	4	↓ MOL2 SDF SMILES Flexibase

61700730

Analogs

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Popular Name: 1-methyl-N-(4-methyl-3-nitro-phenyl)pyrazol-4-amine 1-methyl-N-(4-methyl-3-nitro-phe…

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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)	2.64	5.87	-13.11	1	6	0	76	232.243	3	↓ MOL2 SDF SMILES Flexibase

61700989

Analogs

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Popular Name: 1-(2-methoxyethyl)-N-(4-methyl-3-nitro-phenyl)pyrazol-4-amine 1-(2-methoxyethyl)-N-(4-methyl-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)	2.63	5.78	-12.59	1	7	0	85	276.296	6	↓ MOL2 SDF SMILES Flexibase

61701161

Analogs

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Popular Name: 1-isopropyl-N-(4-methyl-3-nitro-phenyl)pyrazol-4-amine 1-isopropyl-N-(4-methyl-3-nitro-…

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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)	3.38	7.25	-12.35	1	6	0	76	260.297	4	↓ MOL2 SDF SMILES Flexibase

52857062

Analogs

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Popular Name: 5-chloro-2-[(1-ethylpyrazol-4-yl)amino]benzonitrile 5-chloro-2-[(1-ethylpyrazol-4-yl…

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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)	3.04	6.28	-6.89	1	4	0	54	246.701	3	↓ MOL2 SDF SMILES Flexibase

52857063

Analogs

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Popular Name: 5-chloro-2-[(1-methylpyrazol-4-yl)amino]benzonitrile 5-chloro-2-[(1-methylpyrazol-4-y…

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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	5.42	-7.09	1	4	0	54	232.674	2	↓ MOL2 SDF SMILES Flexibase

52858284

Analogs

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Popular Name: 5-chloro-2-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide 5-chloro-2-[(1-methylpyrazol-4-y…

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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	4.61	-11.16	3	4	0	56	266.757	3	↓ MOL2 SDF SMILES Flexibase

52858295

Analogs

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Popular Name: 5-chloro-2-[(1-ethylpyrazol-4-yl)amino]benzenecarbothioamide 5-chloro-2-[(1-ethylpyrazol-4-yl…

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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)	3.09	5.47	-10.81	3	4	0	56	280.784	4	↓ MOL2 SDF SMILES Flexibase

52858784

Analogs

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Popular Name: 5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide 5-chloro-2-[[1-(2-methoxyethyl)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)	2.70	4.51	-10.71	3	5	0	65	310.81	6	↓ MOL2 SDF SMILES Flexibase

52903673

Analogs

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Popular Name: 2-chloro-6-[(1-methylpyrazol-4-yl)amino]benzonitrile 2-chloro-6-[(1-methylpyrazol-4-y…

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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)	2.64	5.31	-8.6	1	4	0	54	232.674	2	↓ MOL2 SDF SMILES Flexibase

52904889

Analogs

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Popular Name: 2-chloro-6-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide 2-chloro-6-[(1-methylpyrazol-4-y…

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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)	2.69	4.18	-13.96	3	4	0	56	266.757	3	↓ MOL2 SDF SMILES Flexibase

52904922

Analogs

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Popular Name: 2-chloro-6-[(1-ethylpyrazol-4-yl)amino]benzenecarbothioamide 2-chloro-6-[(1-ethylpyrazol-4-yl…

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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)	3.06	5.05	-13.8	3	4	0	56	280.784	4	↓ MOL2 SDF SMILES Flexibase

52906616

Analogs

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Popular Name: 2-chloro-6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide 2-chloro-6-[[1-(2-methoxyethyl)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)	2.67	4.08	-13.63	3	5	0	65	310.81	6	↓ MOL2 SDF SMILES Flexibase

71790270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1-methyl-1H-pyrazol-4-yl)amino]benzoic acid 3-[(1-methyl-1H-pyrazol-4-yl)ami…

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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)	2.19	5.12	-59.08	1	5	-1	70	216.22	3	↓ MOL2 SDF SMILES Flexibase

58344510

Analogs

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Popular Name: 2-[4-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]acetamide 2-[4-[4-(trifluoromethylsulfonyl…

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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)	3.46	-0.21	-19.98	3	7	0	107	348.306	6	↓ MOL2 SDF SMILES Flexibase

14234473

Analogs

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Popular Name: N-methyl-3-nitro-4-[(1,3,5-trimethylpyrazol-4-yl)amino]benzenesulfonamide N-methyl-3-nitro-4-[(1,3,5-trime…

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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	2.29	-18.52	2	9	0	122	339.377	5	↓ MOL2 SDF SMILES Flexibase

52487391

Analogs

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Popular Name: N,N-diethyl-4-[(1-methylpyrazol-4-yl)amino]-3-nitro-benzenesulfonamide N,N-diethyl-4-[(1-methylpyrazol-…

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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)	2.26	5.2	-13.3	1	9	0	113	353.404	7	↓ MOL2 SDF SMILES Flexibase

62785291

Analogs

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Popular Name: 4-chloro-2-[(1-methylpyrazol-4-yl)amino]benzonitrile 4-chloro-2-[(1-methylpyrazol-4-y…

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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	5.42	-7.41	1	4	0	54	232.674	2	↓ MOL2 SDF SMILES Flexibase

62785411

Analogs

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Popular Name: 4-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzonitrile 4-chloro-2-[[1-(2-methoxyethyl)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)	2.65	5.32	-7.09	1	5	0	63	276.727	5	↓ MOL2 SDF SMILES Flexibase

62787360

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[(1-ethylpyrazol-4-yl)amino]benzoic 4-chloro-2-[(1-ethylpyrazol-4-yl…

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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)	3.38	6.79	-44.99	1	5	-1	70	264.692	4	↓ MOL2 SDF SMILES Flexibase

62787361

Analogs

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Popular Name: 4-chloro-2-[(1-methylpyrazol-4-yl)amino]benzoic 4-chloro-2-[(1-methylpyrazol-4-y…

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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)	3.00	5.94	-45.07	1	5	-1	70	250.665	3	↓ MOL2 SDF SMILES Flexibase

62787468

Analogs

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Popular Name: 4-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzoic 4-chloro-2-[[1-(2-methoxyethyl)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)	2.99	5.84	-44.17	1	6	-1	79	294.718	6	↓ MOL2 SDF SMILES Flexibase

62787676

Analogs

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Popular Name: 4-chloro-2-[(1-isopropylpyrazol-4-yl)amino]benzoic 4-chloro-2-[(1-isopropylpyrazol-…

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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)	3.74	7.32	-44.91	1	5	-1	70	278.719	4	↓ MOL2 SDF SMILES Flexibase

62788076

Analogs

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Popular Name: 4-chloro-2-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide 4-chloro-2-[(1-methylpyrazol-4-y…

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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	4.6	-12.92	3	4	0	56	266.757	3	↓ MOL2 SDF SMILES Flexibase

62788082

Analogs

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Popular Name: 4-chloro-2-[(1-ethylpyrazol-4-yl)amino]benzenecarbothioamide 4-chloro-2-[(1-ethylpyrazol-4-yl…

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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)	3.09	5.47	-12.52	3	4	0	56	280.784	4	↓ MOL2 SDF SMILES Flexibase

62788299

Analogs

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Popular Name: 4-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide 4-chloro-2-[[1-(2-methoxyethyl)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)	2.70	4.5	-12.36	3	5	0	65	310.81	6	↓ MOL2 SDF SMILES Flexibase

62788574

Analogs

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Popular Name: 4-chloro-2-[(1-isopropylpyrazol-4-yl)amino]benzenecarbothioamide 4-chloro-2-[(1-isopropylpyrazol-…

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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)	3.45	5.98	-12.31	3	4	0	56	294.811	4	↓ MOL2 SDF SMILES Flexibase

62790895

Analogs

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Popular Name: 3-chloro-4-[(1-ethylpyrazol-4-yl)amino]benzonitrile 3-chloro-4-[(1-ethylpyrazol-4-yl…

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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)	3.04	6.34	-7.82	1	4	0	54	246.701	3	↓ MOL2 SDF SMILES Flexibase

62790896

Analogs

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Popular Name: 3-chloro-4-[(1-methylpyrazol-4-yl)amino]benzonitrile 3-chloro-4-[(1-methylpyrazol-4-y…

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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	5.48	-8.04	1	4	0	54	232.674	2	↓ MOL2 SDF SMILES Flexibase

62791098

Analogs

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Popular Name: 3-chloro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzonitrile 3-chloro-4-[[1-(2-methoxyethyl)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)	2.65	5.38	-7.92	1	5	0	63	276.727	5	↓ MOL2 SDF SMILES Flexibase

62791215

Analogs

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Popular Name: 3-chloro-4-[(1-isopropylpyrazol-4-yl)amino]benzonitrile 3-chloro-4-[(1-isopropylpyrazol-…

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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)	3.41	6.86	-7.23	1	4	0	54	260.728	3	↓ MOL2 SDF SMILES Flexibase

62795290

Analogs

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Popular Name: 3-chloro-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide 3-chloro-4-[(1-methylpyrazol-4-y…

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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	4.3	-14.3	3	4	0	56	266.757	3	↓ MOL2 SDF SMILES Flexibase

62795296

Analogs

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Popular Name: 3-chloro-4-[(1-ethylpyrazol-4-yl)amino]benzenecarbothioamide 3-chloro-4-[(1-ethylpyrazol-4-yl…

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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)	3.09	5.17	-14.13	3	4	0	56	280.784	4	↓ MOL2 SDF SMILES Flexibase

62795616

Analogs

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Popular Name: 3-chloro-4-[(1-ethylpyrazol-4-yl)amino]benzoic 3-chloro-4-[(1-ethylpyrazol-4-yl…

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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)	3.20	6.49	-50.55	1	5	-1	70	264.692	4	↓ MOL2 SDF SMILES Flexibase

62795618

Analogs

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Popular Name: 3-chloro-4-[(1-methylpyrazol-4-yl)amino]benzoic 3-chloro-4-[(1-methylpyrazol-4-y…

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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)	2.82	5.63	-50.59	1	5	-1	70	250.665	3	↓ MOL2 SDF SMILES Flexibase

62795629

Analogs

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Popular Name: 3-chloro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide 3-chloro-4-[[1-(2-methoxyethyl)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)	2.70	4.21	-13.99	3	5	0	65	310.81	6	↓ MOL2 SDF SMILES Flexibase

62795895

Analogs

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Popular Name: 3-chloro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzoic 3-chloro-4-[[1-(2-methoxyethyl)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)	2.81	5.54	-50.05	1	6	-1	79	294.718	6	↓ MOL2 SDF SMILES Flexibase

62796211

Analogs

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Popular Name: 3-chloro-4-[(1-isopropylpyrazol-4-yl)amino]benzenecarbothioamide 3-chloro-4-[(1-isopropylpyrazol-…

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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)	3.45	5.68	-13.48	3	4	0	56	294.811	4	↓ MOL2 SDF SMILES Flexibase

62796335

Analogs

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Popular Name: 3-chloro-4-[(1-isopropylpyrazol-4-yl)amino]benzoic 3-chloro-4-[(1-isopropylpyrazol-…

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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)	3.56	7	-49.88	1	5	-1	70	278.719	4	↓ MOL2 SDF SMILES Flexibase

63004893

Analogs

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Popular Name: 3,5-difluoro-4-[(1-methylpyrazol-4-yl)amino]benzoic 3,5-difluoro-4-[(1-methylpyrazol…

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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)	2.40	5.59	-45.03	1	5	-1	70	252.2	3	↓ MOL2 SDF SMILES Flexibase

63004926

Analogs

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Popular Name: 4-[(1-ethylpyrazol-4-yl)amino]-3,5-difluoro-benzoic 4-[(1-ethylpyrazol-4-yl)amino]-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)	2.78	6.45	-45.03	1	5	-1	70	266.227	4	↓ MOL2 SDF SMILES Flexibase

63005595

Analogs

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Popular Name: 3,5-difluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzoic 3,5-difluoro-4-[[1-(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)	2.38	5.49	-44.28	1	6	-1	79	296.253	6	↓ MOL2 SDF SMILES Flexibase

63006281

Analogs

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Popular Name: 3,5-difluoro-4-[(1-isopropylpyrazol-4-yl)amino]benzoic 3,5-difluoro-4-[(1-isopropylpyra…

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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)	3.14	6.97	-44.55	1	5	-1	70	280.254	4	↓ MOL2 SDF SMILES Flexibase

69457230

Analogs

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Popular Name: 2-[4-(2-cyano-3-fluoro-anilino)pyrazol-1-yl]acetamide 2-[4-(2-cyano-3-fluoro-anilino)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)	0.86	2.04	-17.14	3	6	0	97	259.244	4	↓ MOL2 SDF SMILES Flexibase

69485416

Analogs

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Popular Name: 2-[4-(2-cyano-3-fluoro-anilino)pyrazol-1-yl]-N-methyl-acetamide 2-[4-(2-cyano-3-fluoro-anilino)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)	1.24	3.53	-18.3	2	6	0	83	273.271	4	↓ MOL2 SDF SMILES Flexibase

63959202

Analogs

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Popular Name: N-[2,4-bis(methylsulfonyl)phenyl]-1-methyl-pyrazol-4-amine N-[2,4-bis(methylsulfonyl)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)	0.41	0.02	-22.08	1	7	0	98	329.403	4	↓ MOL2 SDF SMILES Flexibase

69513359

Analogs

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Popular Name: 4-amino-2-[(1-methylpyrazol-4-yl)amino]benzoic 4-amino-2-[(1-methylpyrazol-4-yl…

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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	3.24	-52.48	3	6	-1	96	231.235	3	↓ MOL2 SDF SMILES Flexibase

69513376

Analogs

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Popular Name: 4-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoic 4-amino-2-[(1-ethylpyrazol-4-yl)…

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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	4.1	-52.53	3	6	-1	96	245.262	4	↓ MOL2 SDF SMILES Flexibase

69514097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzoic 4-amino-2-[[1-(2-methoxyethyl)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)	1.39	3.14	-51.42	3	7	-1	105	275.288	6	↓ MOL2 SDF SMILES Flexibase

69515028

Analogs

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Popular Name: 4-amino-2-[(1-isopropylpyrazol-4-yl)amino]benzoic 4-amino-2-[(1-isopropylpyrazol-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)	2.14	4.62	-52.29	3	6	-1	96	259.289	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5449
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 = 5449 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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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">
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