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]-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;3-methyl-4-[2-methyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-1-yl]benzonitrile

C100H104N12+4 — CID 160708037

About 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]-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;3-methyl-4-[2-methyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-1-yl]benzonitrile

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]-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;3-methyl-4-[2-methyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-1-yl]benzonitrile (PubChem CID 160708037) has the molecular formula C100H104N12+4 and a molecular weight of 1474.02 g/mol. Its IUPAC name is 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]-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;3-methyl-4-[2-methyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 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]-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;3-methyl-4-[2-methyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-1-yl]benzonitrile
• PubChem CID: 160708037
• Molecular Formula: C100H104N12+4
• Molecular Weight: 1474.02 g/mol
• Exact Mass: 1472.85
• IUPAC Name: 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]-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;3-methyl-4-[2-methyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-1-yl]benzonitrile
• SMILES: Cc1cc(C#N)ccc1-n1cc(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c[n+]1C.Cc1cc(C#N)ccc1-n1cc(-c2c(C(C)C)cccc2C(C)C)c[n+]1C.Cc1cc(C#N)ccc1-n1cc(-c2c(C)cc(-c3ccccc3)cc2C)c[n+]1C.Cc1cc(C#N)ccc1-n1cc(-c2c(C)cccc2C)c[n+]1C
• InChI: InChI=1S/C30H32N3.C26H24N3.C24H28N3.C20H20N3/c1-20(2)27-15-25(24-10-8-7-9-11-24)16-28(21(3)4)30(27)26-18-32(6)33(19-26)29-13-12-23(17-31)14-22(29)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)21-8-7-9-22(17(3)4)24(21)20-14-26(6)27(15-20)23-11-10-19(13-25)12-18(23)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/h7-16,18-21H,1-6H3;5-14,16-17H,1-4H3;7-12,14-17H,1-6H3;5-10,12-13H,1-4H3/q4*+1
• InChIKey: UMLYNMFZUDFHSD-UHFFFAOYSA-N
• XLogP: 21.66
• TPSA: 130.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1474.02
LogP ≤ 5	21.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 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]-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;3-methyl-4-[2-methyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-1-yl]benzonitrile (CID 160708037) is 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]-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;3-methyl-4-[2-methyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-1-yl]benzonitrile.

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

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

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

The InChIKey is UMLYNMFZUDFHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N3.C26H24N3.C24H28N3.C20H20N3/c1-20(2)27-15-25(24-10-8-7-9-11-24)16-28(21(3)4)30(27)26-18-32(6)33(19-26)29-13-12-23(17-31)14-22(29)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)21-8-7-9-22(17(3)4)24(21)20-14-26(6)27(15-20)23-11-10-19(13-25)12-18(23)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/h7-16,18-21H,1-6H3;5-14,16-17H,1-4H3;7-12,14-17H,1-6H3;5-10,12-13H,1-4H3/q4*+1.

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

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]-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;3-methyl-4-[2-methyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-1-yl]benzonitrile has a molecular weight of 1474.02 g/mol, XLogP of 21.66, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-2-methylpyrazol-2-ium-1-yl]-3-methylbenzonitrile;3-methyl-4-[2-methyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-2-ium-1-yl]benzonitrile is sourced from PubChem (CID 160708037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).