3-[(2-chloro-4-methylphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-4-pyrazol-1-ylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)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-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-propoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile

C120H106Cl8F2N26O3 — CID 161088382

About 3-[(2-chloro-4-methylphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-4-pyrazol-1-ylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)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-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-propoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile

3-[(2-chloro-4-methylphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-4-pyrazol-1-ylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)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-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-propoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile (PubChem CID 161088382) has the molecular formula C120H106Cl8F2N26O3 and a molecular weight of 2281.97 g/mol. Its IUPAC name is 3-[(2-chloro-4-methylphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-4-pyrazol-1-ylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)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-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-propoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[(2-chloro-4-methylphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-4-pyrazol-1-ylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)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-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-propoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile
• PubChem CID: 161088382
• Molecular Formula: C120H106Cl8F2N26O3
• Molecular Weight: 2281.97 g/mol
• Exact Mass: 2276.64
• IUPAC Name: 3-[(2-chloro-4-methylphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-4-pyrazol-1-ylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)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-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-propoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile
• SMILES: CCCOc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1.COc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(C)c1C.Cc1c(F)cc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1F.Cc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(Cl)c1.Cc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(O)c1.N#Cc1c(NCc2ccc(-n3cccn3)cc2Cl)n[nH]c1Cc1cccc(Cl)c1
• InChI: InChI=1S/C21H16Cl2N6.2C21H21ClN4O.C19H16Cl2N4.C19H15ClF2N4.C19H17ClN4O/c22-16-4-1-3-14(9-16)10-20-18(12-24)21(28-27-20)25-13-15-5-6-17(11-19(15)23)29-8-2-7-26-29;1-13-14(2)20(27-3)8-7-16(13)12-24-21-18(11-23)19(25-26-21)10-15-5-4-6-17(22)9-15;1-2-10-27-18-8-6-15(7-9-18)14-24-21-19(13-23)20(25-26-21)12-16-4-3-5-17(22)11-16;1-12-5-6-14(17(21)7-12)11-23-19-16(10-22)18(24-25-19)9-13-3-2-4-15(20)8-13;1-11-16(21)6-13(7-17(11)22)10-24-19-15(9-23)18(25-26-19)8-12-3-2-4-14(20)5-12;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/h1-9,11H,10,13H2,(H2,25,27,28);4-9H,10,12H2,1-3H3,(H2,24,25,26);3-9,11H,2,10,12,14H2,1H3,(H2,24,25,26);2-8H,9,11H2,1H3,(H2,23,24,25);2-7H,8,10H2,1H3,(H2,24,25,26);2-8,25H,9,11H2,1H3,(H2,22,23,24)
• InChIKey: UGVJIFXFMKTTAK-UHFFFAOYSA-N
• XLogP: 28.64
• TPSA: 443.51 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2281.97
LogP ≤ 5	28.64
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methylphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-4-pyrazol-1-ylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)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-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-propoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile?

The IUPAC name of 3-[(2-chloro-4-methylphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-4-pyrazol-1-ylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)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-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-propoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile (CID 161088382) is 3-[(2-chloro-4-methylphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-4-pyrazol-1-ylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)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-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-propoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile.

What is the SMILES notation for 3-[(2-chloro-4-methylphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-4-pyrazol-1-ylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)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-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-propoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile?

The canonical SMILES for 3-[(2-chloro-4-methylphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-4-pyrazol-1-ylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)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-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-propoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile is CCCOc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1.COc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(C)c1C.Cc1c(F)cc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1F.Cc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(Cl)c1.Cc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(O)c1.N#Cc1c(NCc2ccc(-n3cccn3)cc2Cl)n[nH]c1Cc1cccc(Cl)c1.

What is the InChIKey of 3-[(2-chloro-4-methylphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-4-pyrazol-1-ylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)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-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-propoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile?

The InChIKey is UGVJIFXFMKTTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N6.2C21H21ClN4O.C19H16Cl2N4.C19H15ClF2N4.C19H17ClN4O/c22-16-4-1-3-14(9-16)10-20-18(12-24)21(28-27-20)25-13-15-5-6-17(11-19(15)23)29-8-2-7-26-29;1-13-14(2)20(27-3)8-7-16(13)12-24-21-18(11-23)19(25-26-21)10-15-5-4-6-17(22)9-15;1-2-10-27-18-8-6-15(7-9-18)14-24-21-19(13-23)20(25-26-21)12-16-4-3-5-17(22)11-16;1-12-5-6-14(17(21)7-12)11-23-19-16(10-22)18(24-25-19)9-13-3-2-4-15(20)8-13;1-11-16(21)6-13(7-17(11)22)10-24-19-15(9-23)18(25-26-19)8-12-3-2-4-14(20)5-12;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/h1-9,11H,10,13H2,(H2,25,27,28);4-9H,10,12H2,1-3H3,(H2,24,25,26);3-9,11H,2,10,12,14H2,1H3,(H2,24,25,26);2-8H,9,11H2,1H3,(H2,23,24,25);2-7H,8,10H2,1H3,(H2,24,25,26);2-8,25H,9,11H2,1H3,(H2,22,23,24).

What are the key properties of 3-[(2-chloro-4-methylphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-4-pyrazol-1-ylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)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-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-propoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile?

3-[(2-chloro-4-methylphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-4-pyrazol-1-ylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)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-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-propoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 2281.97 g/mol, XLogP of 28.64, 35 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-4-methylphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-chloro-4-pyrazol-1-ylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)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-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-propoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 161088382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).