5-[(4-tert-butylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dichlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-isocyanophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile

C103H91Cl2N21O — CID 157188800

About 5-[(4-tert-butylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dichlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-isocyanophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile

5-[(4-tert-butylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dichlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-isocyanophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (PubChem CID 157188800) has the molecular formula C103H91Cl2N21O and a molecular weight of 1709.91 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dichlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-isocyanophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[(4-tert-butylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dichlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-isocyanophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
• PubChem CID: 157188800
• Molecular Formula: C103H91Cl2N21O
• Molecular Weight: 1709.91 g/mol
• Exact Mass: 1707.71
• IUPAC Name: 5-[(4-tert-butylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dichlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-isocyanophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
• SMILES: COc1ccc(Cc2[nH]nc(/N=C/c3ccc(C)cc3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3cc(C)cc(C)c3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3cc(Cl)cc(Cl)c3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccc(C(C)(C)C)cc3)c2C#N)cc1.[C-]#[N+]c1ccc(Cc2[nH]nc(/N=C/c3ccc(C)cc3)c2C#N)cc1
• InChI: InChI=1S/C23H24N4.C21H20N4.C20H15N5.C20H18N4O.C19H14Cl2N4/c1-16-5-7-18(8-6-16)15-25-22-20(14-24)21(26-27-22)13-17-9-11-19(12-10-17)23(2,3)4;1-14-4-6-17(7-5-14)13-23-21-19(12-22)20(24-25-21)11-18-9-15(2)8-16(3)10-18;1-14-3-5-16(6-4-14)13-23-20-18(12-21)19(24-25-20)11-15-7-9-17(22-2)10-8-15;1-14-3-5-16(6-4-14)13-22-20-18(12-21)19(23-24-20)11-15-7-9-17(25-2)10-8-15;1-12-2-4-13(5-3-12)11-23-19-17(10-22)18(24-25-19)8-14-6-15(20)9-16(21)7-14/h5-12,15H,13H2,1-4H3,(H,26,27);4-10,13H,11H2,1-3H3,(H,24,25);3-10,13H,11H2,1H3,(H,24,25);3-10,13H,11H2,1-2H3,(H,23,24);2-7,9,11H,8H2,1H3,(H,24,25)/b25-15+;2*23-13+;22-13+;23-11+
• InChIKey: APLHWEDXUMDJME-KEGWYACQSA-N
• XLogP: 23.44
• TPSA: 337.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1709.91
LogP ≤ 5	23.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dichlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-isocyanophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?

The IUPAC name of 5-[(4-tert-butylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dichlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-isocyanophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (CID 157188800) is 5-[(4-tert-butylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dichlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-isocyanophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile.

What is the SMILES notation for 5-[(4-tert-butylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dichlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-isocyanophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?

The canonical SMILES for 5-[(4-tert-butylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dichlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-isocyanophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile is COc1ccc(Cc2[nH]nc(/N=C/c3ccc(C)cc3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3cc(C)cc(C)c3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3cc(Cl)cc(Cl)c3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccc(C(C)(C)C)cc3)c2C#N)cc1.[C-]#[N+]c1ccc(Cc2[nH]nc(/N=C/c3ccc(C)cc3)c2C#N)cc1.

What is the InChIKey of 5-[(4-tert-butylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dichlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-isocyanophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?

The InChIKey is APLHWEDXUMDJME-KEGWYACQSA-N. The full InChI is InChI=1S/C23H24N4.C21H20N4.C20H15N5.C20H18N4O.C19H14Cl2N4/c1-16-5-7-18(8-6-16)15-25-22-20(14-24)21(26-27-22)13-17-9-11-19(12-10-17)23(2,3)4;1-14-4-6-17(7-5-14)13-23-21-19(12-22)20(24-25-21)11-18-9-15(2)8-16(3)10-18;1-14-3-5-16(6-4-14)13-23-20-18(12-21)19(24-25-20)11-15-7-9-17(22-2)10-8-15;1-14-3-5-16(6-4-14)13-22-20-18(12-21)19(23-24-20)11-15-7-9-17(25-2)10-8-15;1-12-2-4-13(5-3-12)11-23-19-17(10-22)18(24-25-19)8-14-6-15(20)9-16(21)7-14/h5-12,15H,13H2,1-4H3,(H,26,27);4-10,13H,11H2,1-3H3,(H,24,25);3-10,13H,11H2,1H3,(H,24,25);3-10,13H,11H2,1-2H3,(H,23,24);2-7,9,11H,8H2,1H3,(H,24,25)/b25-15+;2*23-13+;22-13+;23-11+.

What are the key properties of 5-[(4-tert-butylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dichlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-isocyanophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?

5-[(4-tert-butylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dichlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-isocyanophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 1709.91 g/mol, XLogP of 23.44, 21 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-tert-butylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dichlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-isocyanophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 157188800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).