5-benzyl-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile

C115H96Cl2N24O2 — CID 157203888

About 5-benzyl-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile

5-benzyl-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (PubChem CID 157203888) has the molecular formula C115H96Cl2N24O2 and a molecular weight of 1917.10 g/mol. Its IUPAC name is 5-benzyl-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-benzyl-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
• PubChem CID: 157203888
• Molecular Formula: C115H96Cl2N24O2
• Molecular Weight: 1917.10 g/mol
• Exact Mass: 1914.75
• IUPAC Name: 5-benzyl-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
• SMILES: COc1cc(/C=N/c2n[nH]c(Cc3ccccc3)c2C#N)ccc1C.COc1ccccc1/C=N/c1n[nH]c(Cc2cccc(Cl)c2)c1C#N.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccccc3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccccc3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccccc3)c2C#N)cc1
• InChI: InChI=1S/C20H18N4O.C19H15ClN4O.C19H15ClN4.3C19H16N4/c1-14-8-9-16(11-19(14)25-2)13-22-20-17(12-21)18(23-24-20)10-15-6-4-3-5-7-15;1-25-18-8-3-2-6-14(18)12-22-19-16(11-21)17(23-24-19)10-13-5-4-7-15(20)9-13;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;3*1-14-7-9-16(10-8-14)13-21-19-17(12-20)18(22-23-19)11-15-5-3-2-4-6-15/h3-9,11,13H,10H2,1-2H3,(H,23,24);2-9,12H,10H2,1H3,(H,23,24);2-9,12H,10H2,1H3,(H,23,24);3*2-10,13H,11H2,1H3,(H,22,23)/b22-13+;2*22-12+;3*21-13+
• InChIKey: ARCTWGFRSJINDJ-CREPEGLYSA-N
• XLogP: 24.60
• TPSA: 407.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1917.10
LogP ≤ 5	24.60
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-benzyl-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?

The IUPAC name of 5-benzyl-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (CID 157203888) is 5-benzyl-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile.

What is the SMILES notation for 5-benzyl-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?

The canonical SMILES for 5-benzyl-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile is COc1cc(/C=N/c2n[nH]c(Cc3ccccc3)c2C#N)ccc1C.COc1ccccc1/C=N/c1n[nH]c(Cc2cccc(Cl)c2)c1C#N.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccccc3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccccc3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccccc3)c2C#N)cc1.

What is the InChIKey of 5-benzyl-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?

The InChIKey is ARCTWGFRSJINDJ-CREPEGLYSA-N. The full InChI is InChI=1S/C20H18N4O.C19H15ClN4O.C19H15ClN4.3C19H16N4/c1-14-8-9-16(11-19(14)25-2)13-22-20-17(12-21)18(23-24-20)10-15-6-4-3-5-7-15;1-25-18-8-3-2-6-14(18)12-22-19-16(11-21)17(23-24-19)10-13-5-4-7-15(20)9-13;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;3*1-14-7-9-16(10-8-14)13-21-19-17(12-20)18(22-23-19)11-15-5-3-2-4-6-15/h3-9,11,13H,10H2,1-2H3,(H,23,24);2-9,12H,10H2,1H3,(H,23,24);2-9,12H,10H2,1H3,(H,23,24);3*2-10,13H,11H2,1H3,(H,22,23)/b22-13+;2*22-12+;3*21-13+.

What are the key properties of 5-benzyl-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?

5-benzyl-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 1917.10 g/mol, XLogP of 24.60, 26 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;tris(5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile);5-[(3-chlorophenyl)methyl]-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 157203888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).