5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile

C118H92Cl6N24O2 — CID 160894950

About 5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile

5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile (PubChem CID 160894950) has the molecular formula C118H92Cl6N24O2 and a molecular weight of 2090.92 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile
• PubChem CID: 160894950
• Molecular Formula: C118H92Cl6N24O2
• Molecular Weight: 2090.92 g/mol
• Exact Mass: 2086.60
• IUPAC Name: 5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile
• SMILES: COc1cc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)ccc1C.COc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1.N#Cc1c(/N=C/c2cccc3ccccc23)n[nH]c1Cc1cccc(Cl)c1
• InChI: InChI=1S/C22H15ClN4.C20H17ClN4O.C19H15ClN4O.3C19H15ClN4/c23-18-9-3-5-15(11-18)12-21-20(13-24)22(27-26-21)25-14-17-8-4-7-16-6-1-2-10-19(16)17;1-13-6-7-15(10-19(13)26-2)12-23-20-17(11-22)18(24-25-20)9-14-4-3-5-16(21)8-14;1-25-16-7-5-13(6-8-16)12-22-19-17(11-21)18(23-24-19)10-14-3-2-4-15(20)9-14;3*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/h1-11,14H,12H2,(H,26,27);3-8,10,12H,9H2,1-2H3,(H,24,25);2-9,12H,10H2,1H3,(H,23,24);3*2-9,12H,10H2,1H3,(H,23,24)/b25-14+;23-12+;4*22-12+
• InChIKey: SOTAMQZKPUHBLD-NPIALHCHSA-N
• XLogP: 28.06
• TPSA: 407.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2090.92
LogP ≤ 5	28.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile?

The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile (CID 160894950) is 5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile.

What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile?

The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile is COc1cc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)ccc1C.COc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1.N#Cc1c(/N=C/c2cccc3ccccc23)n[nH]c1Cc1cccc(Cl)c1.

What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile?

The InChIKey is SOTAMQZKPUHBLD-NPIALHCHSA-N. The full InChI is InChI=1S/C22H15ClN4.C20H17ClN4O.C19H15ClN4O.3C19H15ClN4/c23-18-9-3-5-15(11-18)12-21-20(13-24)22(27-26-21)25-14-17-8-4-7-16-6-1-2-10-19(16)17;1-13-6-7-15(10-19(13)26-2)12-23-20-17(11-22)18(24-25-20)9-14-4-3-5-16(21)8-14;1-25-16-7-5-13(6-8-16)12-22-19-17(11-21)18(23-24-19)10-14-3-2-4-15(20)9-14;3*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/h1-11,14H,12H2,(H,26,27);3-8,10,12H,9H2,1-2H3,(H,24,25);2-9,12H,10H2,1H3,(H,23,24);3*2-9,12H,10H2,1H3,(H,23,24)/b25-14+;23-12+;4*22-12+.

What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile?

5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile has a molecular weight of 2090.92 g/mol, XLogP of 28.06, 26 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 160894950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).