3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile

C112H103Cl7FN27O3 — CID 158591751

About 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile

3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile (PubChem CID 158591751) has the molecular formula C112H103Cl7FN27O3 and a molecular weight of 2142.41 g/mol. Its IUPAC name is 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile
• PubChem CID: 158591751
• Molecular Formula: C112H103Cl7FN27O3
• Molecular Weight: 2142.41 g/mol
• Exact Mass: 2137.65
• IUPAC Name: 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile
• SMILES: CC(=O)N1CCN(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)CC1.COc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1F.Cc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(C)c1.Cc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(O)c1.Cc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1.N#Cc1c(NCc2cccnc2Cl)n[nH]c1Cc1cccc(Cl)c1
• InChI: InChI=1S/C20H19ClN4.C19H16ClFN4O.C19H17ClN4O.C19H17ClN4.C18H21ClN6O.C17H13Cl2N5/c1-13-6-7-16(14(2)8-13)12-23-20-18(11-22)19(24-25-20)10-15-4-3-5-17(21)9-15;1-26-18-6-5-13(8-16(18)21)11-23-19-15(10-22)17(24-25-19)9-12-3-2-4-14(20)7-12;1-12-5-6-14(18(25)7-12)11-22-19-16(10-21)17(23-24-19)9-13-3-2-4-15(20)8-13;1-13-5-7-14(8-6-13)12-22-19-17(11-21)18(23-24-19)10-15-3-2-4-16(20)9-15;1-13(26)25-7-5-24(6-8-25)12-21-18-16(11-20)17(22-23-18)10-14-3-2-4-15(19)9-14;18-13-5-1-3-11(7-13)8-15-14(9-20)17(24-23-15)22-10-12-4-2-6-21-16(12)19/h3-9H,10,12H2,1-2H3,(H2,23,24,25);2-8H,9,11H2,1H3,(H2,23,24,25);2-8,25H,9,11H2,1H3,(H2,22,23,24);2-9H,10,12H2,1H3,(H2,22,23,24);2-4,9H,5-8,10,12H2,1H3,(H2,21,22,23);1-7H,8,10H2,(H2,22,23,24)
• InChIKey: HUNHVUWXBYCKSN-UHFFFAOYSA-N
• XLogP: 23.88
• TPSA: 452.90 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2142.41
LogP ≤ 5	23.88
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile?

The IUPAC name of 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile (CID 158591751) is 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile.

What is the SMILES notation for 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile?

The canonical SMILES for 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile is CC(=O)N1CCN(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)CC1.COc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1F.Cc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(C)c1.Cc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(O)c1.Cc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1.N#Cc1c(NCc2cccnc2Cl)n[nH]c1Cc1cccc(Cl)c1.

What is the InChIKey of 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile?

The InChIKey is HUNHVUWXBYCKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4.C19H16ClFN4O.C19H17ClN4O.C19H17ClN4.C18H21ClN6O.C17H13Cl2N5/c1-13-6-7-16(14(2)8-13)12-23-20-18(11-22)19(24-25-20)10-15-4-3-5-17(21)9-15;1-26-18-6-5-13(8-16(18)21)11-23-19-15(10-22)17(24-25-19)9-12-3-2-4-14(20)7-12;1-12-5-6-14(18(25)7-12)11-22-19-16(10-21)17(23-24-19)9-13-3-2-4-15(20)8-13;1-13-5-7-14(8-6-13)12-22-19-17(11-21)18(23-24-19)10-15-3-2-4-16(20)9-15;1-13(26)25-7-5-24(6-8-25)12-21-18-16(11-20)17(22-23-18)10-14-3-2-4-15(19)9-14;18-13-5-1-3-11(7-13)8-15-14(9-20)17(24-23-15)22-10-12-4-2-6-21-16(12)19/h3-9H,10,12H2,1-2H3,(H2,23,24,25);2-8H,9,11H2,1H3,(H2,23,24,25);2-8,25H,9,11H2,1H3,(H2,22,23,24);2-9H,10,12H2,1H3,(H2,22,23,24);2-4,9H,5-8,10,12H2,1H3,(H2,21,22,23);1-7H,8,10H2,(H2,22,23,24).

What are the key properties of 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile?

3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 2142.41 g/mol, XLogP of 23.88, 31 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 158591751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).