4-[1,5-dimethyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-2-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethyl-4-phenylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-3-methylbenzonitrile;3-methyl-4-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile

C120H124N15+5 — CID 157269386

About 4-[1,5-dimethyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-2-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethyl-4-phenylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-3-methylbenzonitrile;3-methyl-4-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile

4-[1,5-dimethyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-2-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethyl-4-phenylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-3-methylbenzonitrile;3-methyl-4-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile (PubChem CID 157269386) has the molecular formula C120H124N15+5 and a molecular weight of 1776.42 g/mol. Its IUPAC name is 4-[1,5-dimethyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-2-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethyl-4-phenylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-3-methylbenzonitrile;3-methyl-4-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[1,5-dimethyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-2-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethyl-4-phenylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-3-methylbenzonitrile;3-methyl-4-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile
• PubChem CID: 157269386
• Molecular Formula: C120H124N15+5
• Molecular Weight: 1776.42 g/mol
• Exact Mass: 1775.01
• IUPAC Name: 4-[1,5-dimethyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-2-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethyl-4-phenylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-3-methylbenzonitrile;3-methyl-4-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile
• SMILES: Cc1cc(C#N)ccc1-[n+]1cc(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c(C)n1C.Cc1cc(C#N)ccc1-[n+]1cc(-c2c(C(C)C)cccc2C(C)C)c(C)n1C.Cc1cc(C#N)ccc1-n1cc(-c2c(C)cc(-c3ccccc3)cc2C)c[n+]1C.Cc1cc(C#N)ccc1-n1cc(-c2c(C)cccc2C)c[n+]1C.Cc1cc(C#N)ccc1-n1cc(-c2ccccc2)c[n+]1C
• InChI: InChI=1S/C31H34N3.C26H24N3.C25H30N3.C20H20N3.C18H16N3/c1-20(2)27-16-26(25-11-9-8-10-12-25)17-28(21(3)4)31(27)29-19-34(33(7)23(29)6)30-14-13-24(18-32)15-22(30)5;1-18-12-21(15-27)10-11-25(18)29-17-24(16-28(29)4)26-19(2)13-23(14-20(26)3)22-8-6-5-7-9-22;1-16(2)21-9-8-10-22(17(3)4)25(21)23-15-28(27(7)19(23)6)24-12-11-20(14-26)13-18(24)5;1-14-6-5-7-15(2)20(14)18-12-22(4)23(13-18)19-9-8-17(11-21)10-16(19)3;1-14-10-15(11-19)8-9-18(14)21-13-17(12-20(21)2)16-6-4-3-5-7-16/h8-17,19-21H,1-7H3;5-14,16-17H,1-4H3;8-13,15-17H,1-7H3;5-10,12-13H,1-4H3;3-10,12-13H,1-2H3/q5*+1
• InChIKey: PQBQMPLIHQCBFN-UHFFFAOYSA-N
• XLogP: 25.42
• TPSA: 163.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1776.42
LogP ≤ 5	25.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1,5-dimethyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-2-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethyl-4-phenylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-3-methylbenzonitrile;3-methyl-4-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile?

The IUPAC name of 4-[1,5-dimethyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-2-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethyl-4-phenylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-3-methylbenzonitrile;3-methyl-4-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile (CID 157269386) is 4-[1,5-dimethyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-2-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethyl-4-phenylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-3-methylbenzonitrile;3-methyl-4-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile.

What is the SMILES notation for 4-[1,5-dimethyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-2-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethyl-4-phenylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-3-methylbenzonitrile;3-methyl-4-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile?

The canonical SMILES for 4-[1,5-dimethyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-2-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethyl-4-phenylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-3-methylbenzonitrile;3-methyl-4-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile is Cc1cc(C#N)ccc1-[n+]1cc(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c(C)n1C.Cc1cc(C#N)ccc1-[n+]1cc(-c2c(C(C)C)cccc2C(C)C)c(C)n1C.Cc1cc(C#N)ccc1-n1cc(-c2c(C)cc(-c3ccccc3)cc2C)c[n+]1C.Cc1cc(C#N)ccc1-n1cc(-c2c(C)cccc2C)c[n+]1C.Cc1cc(C#N)ccc1-n1cc(-c2ccccc2)c[n+]1C.

What is the InChIKey of 4-[1,5-dimethyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-2-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethyl-4-phenylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-3-methylbenzonitrile;3-methyl-4-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile?

The InChIKey is PQBQMPLIHQCBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N3.C26H24N3.C25H30N3.C20H20N3.C18H16N3/c1-20(2)27-16-26(25-11-9-8-10-12-25)17-28(21(3)4)31(27)29-19-34(33(7)23(29)6)30-14-13-24(18-32)15-22(30)5;1-18-12-21(15-27)10-11-25(18)29-17-24(16-28(29)4)26-19(2)13-23(14-20(26)3)22-8-6-5-7-9-22;1-16(2)21-9-8-10-22(17(3)4)25(21)23-15-28(27(7)19(23)6)24-12-11-20(14-26)13-18(24)5;1-14-6-5-7-15(2)20(14)18-12-22(4)23(13-18)19-9-8-17(11-21)10-16(19)3;1-14-10-15(11-19)8-9-18(14)21-13-17(12-20(21)2)16-6-4-3-5-7-16/h8-17,19-21H,1-7H3;5-14,16-17H,1-4H3;8-13,15-17H,1-7H3;5-10,12-13H,1-4H3;3-10,12-13H,1-2H3/q5*+1.

What are the key properties of 4-[1,5-dimethyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-2-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethyl-4-phenylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-3-methylbenzonitrile;3-methyl-4-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile?

4-[1,5-dimethyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-2-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethyl-4-phenylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-3-methylbenzonitrile;3-methyl-4-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile has a molecular weight of 1776.42 g/mol, XLogP of 25.42, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,5-dimethyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-2-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-(2,6-dimethyl-4-phenylphenyl)-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;4-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-3-methylbenzonitrile;3-methyl-4-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile is sourced from PubChem (CID 157269386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).