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)	1.60	5.99	-48.5	3	4	1	49	259.377	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	5.62	-7.43	2	4	0	47	258.369	5	↓ MOL2 SDF SMILES Flexibase

40234762

Analogs

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Popular Name: (1S)-N-ethyl-1-(1-methylpyrazol-4-yl)-N-(m-tolyl)ethane-1,2-diamine (1S)-N-ethyl-1-(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)	1.60	6.22	-48.24	3	4	1	49	259.377	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	5.88	-6.72	2	4	0	47	258.369	5	↓ MOL2 SDF SMILES Flexibase

40234936

Analogs

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Popular Name: N-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]-N-ethyl-3-methyl-aniline N-[(5-chloro-1,3-dimethyl-pyrazo…

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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)	3.64	8.68	-6.14	0	3	0	21	277.799	4	↓ MOL2 SDF SMILES Flexibase

20120916

Analogs

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Popular Name: N,N-diethyl-3-[(1-methylpyrazol-4-yl)methylamino]benzamide N,N-diethyl-3-[(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)	1.27	6.58	-13.16	1	5	0	50	286.379	6	↓ MOL2 SDF SMILES Flexibase

20124740

Analogs

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Popular Name: N-methyl-3-[(1-methylpyrazol-4-yl)methylamino]benzamide N-methyl-3-[(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)	0.74	3.12	-14.83	2	5	0	59	244.298	4	↓ MOL2 SDF SMILES Flexibase

20124751

Analogs

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Popular Name: N-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide N-methyl-3-[(1,3,5-trimethylpyra…

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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	4.11	-14.76	2	5	0	59	272.352	4	↓ MOL2 SDF SMILES Flexibase

20125045

Analogs

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Popular Name: 3-[(1-methylpyrazol-4-yl)methylamino]benzamide 3-[(1-methylpyrazol-4-yl)methyla…

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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)	0.37	1.6	-14.89	3	5	0	73	230.271	4	↓ MOL2 SDF SMILES Flexibase

20125058

Analogs

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Popular Name: 3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide 3-[(1,3,5-trimethylpyrazol-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)	0.81	2.59	-14.79	3	5	0	73	258.325	4	↓ MOL2 SDF SMILES Flexibase

20126578

Analogs

37780699
37781885

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Popular Name: 2-[4-[(1-methylpyrazol-4-yl)methylamino]phenoxy]acetonitrile 2-[4-[(1-methylpyrazol-4-yl)meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.41	4.89	-12.47	1	5	0	63	242.282	5	↓ MOL2 SDF SMILES Flexibase

20126589

Analogs

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Popular Name: 2-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenoxy]acetonitrile 2-[4-[(1,3,5-trimethylpyrazol-4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	5.87	-12.36	1	5	0	63	270.336	5	↓ MOL2 SDF SMILES Flexibase

20126692

Analogs

37787912

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Popular Name: 2-methyl-5-[(1-methylpyrazol-4-yl)methylamino]benzenesulfonamide 2-methyl-5-[(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)	0.64	0.63	-16.37	3	6	0	90	280.353	4	↓ MOL2 SDF SMILES Flexibase

52840776

Analogs

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Popular Name: N1-[(1-methylpyrazol-4-yl)methyl]-4-nitro-benzene-1,2-diamine N1-[(1-methylpyrazol-4-yl)methyl…

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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)	0.94	3.76	-12.15	3	7	0	102	247.258	4	↓ MOL2 SDF SMILES Flexibase

52840849

Analogs

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Popular Name: N1-methyl-N1-[(1-methylpyrazol-4-yl)methyl]-4-nitro-benzene-1,2-diamine N1-methyl-N1-[(1-methylpyrazol-4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.19	6.14	-9.16	2	7	0	93	261.285	4	↓ MOL2 SDF SMILES Flexibase

52841105

Analogs

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Popular Name: 4-nitro-N1-(1H-pyrazol-4-ylmethyl)benzene-1,2-diamine 4-nitro-N1-(1H-pyrazol-4-ylmethy…

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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)	0.87	2.45	-11.77	4	7	0	113	233.231	4	↓ MOL2 SDF SMILES Flexibase

52857137

Analogs

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Popular Name: 2-(aminomethyl)-4-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline 2-(aminomethyl)-4-chloro-N-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.61	5.86	-51.2	3	4	1	49	265.768	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	5.59	-5.14	2	4	0	47	264.76	4	↓ MOL2 SDF SMILES Flexibase

52857349

Analogs

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Popular Name: 5-chloro-2-(1H-pyrazol-4-ylmethylamino)benzonitrile 5-chloro-2-(1H-pyrazol-4-ylmethy…

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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)	1.86	4.5	-9.21	2	4	0	65	232.674	3	↓ MOL2 SDF SMILES Flexibase

52858552

Analogs

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

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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)	2.22	7.08	-10.42	2	4	0	47	294.811	4	↓ MOL2 SDF SMILES Flexibase

52859063

Analogs

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Popular Name: 5-chloro-2-[(1-methylpyrazol-4-yl)methylamino]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)	1.98	4.67	-15.88	3	4	0	56	280.784	4	↓ MOL2 SDF SMILES Flexibase

52859667

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	2.18	8.24	-7.83	0	4	0	45	260.728	3	↓ MOL2 SDF SMILES Flexibase

52860123

Analogs

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Popular Name: 5-chloro-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzamidine 5-chloro-2-[methyl-[(1-methylpyr…

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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)	0.81	5.55	-37.41	4	5	1	73	278.767	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.81	6.58	-6.22	3	5	0	71	277.759	4	↓ MOL2 SDF SMILES Flexibase

52860631

Analogs

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Popular Name: 5-chloro-N'-hydroxy-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzamidine 5-chloro-N'-hydroxy-2-[methyl-[(…

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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)	0.74	5.53	-7.39	3	6	0	80	293.758	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	4.53	-35.48	4	6	1	81	294.766	4	↓ MOL2 SDF SMILES Flexibase

52903850

Analogs

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Popular Name: 2-chloro-6-(1H-pyrazol-4-ylmethylamino)benzonitrile 2-chloro-6-(1H-pyrazol-4-ylmethy…

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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	4.4	-11.03	2	4	0	65	232.674	3	↓ MOL2 SDF SMILES Flexibase

52905076

Analogs

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Popular Name: 2-chloro-N'-hydroxy-6-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzamidine 2-chloro-N'-hydroxy-6-[methyl-[(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.71	4.08	-9.06	3	6	0	80	293.758	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.71	4.16	-32.1	4	6	1	81	294.766	4	↓ MOL2 SDF SMILES Flexibase

52905520

Analogs

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Popular Name: 2-chloro-6-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzamidine 2-chloro-6-[methyl-[(1-methylpyr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.78	5.17	-33.9	4	5	1	73	278.767	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.78	5.13	-7.72	3	5	0	71	277.759	4	↓ MOL2 SDF SMILES Flexibase

52905928

Analogs

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

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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	6.98	-12.81	2	4	0	47	294.811	4	↓ MOL2 SDF SMILES Flexibase

52907711

Analogs

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Popular Name: 2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]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)	1.95	4.57	-14.18	3	4	0	56	280.784	4	↓ MOL2 SDF SMILES Flexibase

19996077

Analogs

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Popular Name: 4-pentyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline 4-pentyl-N-[(1,3,5-trimethylpyra…

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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)	4.38	9.64	-6.28	1	3	0	30	285.435	7	↓ MOL2 SDF SMILES Flexibase

36138473

Analogs

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Popular Name: 2-fluoro-6-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile 2-fluoro-6-[(1,3,5-trimethylpyra…

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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	6.24	-12.99	1	4	0	54	258.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	6.38	-36.46	2	4	1	55	259.308	3	↓ MOL2 SDF SMILES Flexibase

36138499

Analogs

37089094

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile 2-fluoro-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)	1.39	5.33	-12.48	1	4	0	54	230.246	3	↓ MOL2 SDF SMILES Flexibase

12398992

Analogs

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Popular Name: N-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-3,4-difluoro-aniline N-[(1-ethyl-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)	2.65	1.55	-8.88	1	3	0	30	265.307	4	↓ MOL2 SDF SMILES Flexibase

12399004

Analogs

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Popular Name: 3,4-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline 3,4-difluoro-N-[(1,3,5-trimethyl…

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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	1.46	-9.14	1	3	0	30	251.28	3	↓ MOL2 SDF SMILES Flexibase

36864457

Analogs

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Popular Name: 5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-aniline 5-chloro-N-[(3,5-dimethyl-1H-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)	3.00	5.92	-5.46	2	3	0	41	249.745	3	↓ MOL2 SDF SMILES Flexibase

36864460

Analogs

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Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-ethynyl-aniline N-[(3,5-dimethyl-1H-pyrazol-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)	1.69	5.78	-7.62	2	3	0	41	225.295	3	↓ MOL2 SDF SMILES Flexibase

36864461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-aniline N-[(3,5-dimethyl-1H-pyrazol-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)	2.37	5.29	-5.5	2	3	0	41	215.3	3	↓ MOL2 SDF SMILES Flexibase

36864466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline N-[(3,5-dimethyl-1H-pyrazol-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)	1.95	4.6	-5.4	2	3	0	41	201.273	3	↓ MOL2 SDF SMILES Flexibase

36864478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]phenyl]acetamide N-[4-[(3,5-dimethyl-1H-pyrazol-4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.17	3.48	-11.85	3	5	0	70	258.325	4	↓ MOL2 SDF SMILES Flexibase

36864480

Analogs

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Popular Name: 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline 2-chloro-N-[(3,5-dimethyl-1H-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)	3.45	6.17	-5.62	2	3	0	41	303.715	4	↓ MOL2 SDF SMILES Flexibase

36864484

Analogs

37781315

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Popular Name: 2,5-dichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline 2,5-dichloro-N-[(3,5-dimethyl-1H…

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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)	3.23	5.69	-5.19	2	3	0	41	270.163	3	↓ MOL2 SDF SMILES Flexibase

36864485

Analogs

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Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methylsulfanyl-aniline N-[(3,5-dimethyl-1H-pyrazol-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)	2.36	5.62	-6.8	2	3	0	41	247.367	4	↓ MOL2 SDF SMILES Flexibase

36864486

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Popular Name: 3-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-aniline 3-chloro-N-[(3,5-dimethyl-1H-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)	3.00	5.72	-5.61	2	3	0	41	249.745	3	↓ MOL2 SDF SMILES Flexibase

36864492

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Popular Name: 2-bromo-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-aniline 2-bromo-N-[(3,5-dimethyl-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)	3.13	6	-5.87	2	3	0	41	294.196	3	↓ MOL2 SDF SMILES Flexibase

36864494

Analogs

37778076
37783375

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-aniline N-[(3,5-dimethyl-1H-pyrazol-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)	1.96	4.01	-6.72	2	4	0	50	231.299	4	↓ MOL2 SDF SMILES Flexibase

36864495

Analogs

37780685
37781868

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Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-ethoxy-aniline N-[(3,5-dimethyl-1H-pyrazol-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)	2.38	4.83	-6.68	2	4	0	50	245.326	5	↓ MOL2 SDF SMILES Flexibase

36864500

Analogs

37778076
37783375

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,4-dimethoxy-aniline N-[(3,5-dimethyl-1H-pyrazol-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)	1.99	3.3	-8.02	2	5	0	59	261.325	5	↓ MOL2 SDF SMILES Flexibase

36864501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methoxy-aniline 3-chloro-N-[(3,5-dimethyl-1H-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)	2.61	4.44	-7.94	2	4	0	50	265.744	4	↓ MOL2 SDF SMILES Flexibase

36864503

Analogs

37778076
37778222
37779060
37780096
37783375

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethoxy-aniline N-[(3,5-dimethyl-1H-pyrazol-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)	2.33	4.97	-6.49	2	4	0	50	245.326	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
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Structural Results Found: (before additional filtering)

SQL Query Was

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