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

C92H96N12+4 — CID 159381725

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

3-[4-(2,6-dimethylphenyl)-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile;3-[4-(2,6-dimethyl-4-phenylphenyl)-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile;3-(1,5-dimethyl-4-phenylpyrazol-2-ium-2-yl)-4-methylbenzonitrile;3-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile (PubChem CID 159381725) has the molecular formula C92H96N12+4 and a molecular weight of 1369.86 g/mol. Its IUPAC name is 3-[4-(2,6-dimethylphenyl)-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile;3-[4-(2,6-dimethyl-4-phenylphenyl)-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile;3-(1,5-dimethyl-4-phenylpyrazol-2-ium-2-yl)-4-methylbenzonitrile;3-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile.

Molecular Properties

• Compound Name: 3-[4-(2,6-dimethylphenyl)-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile;3-[4-(2,6-dimethyl-4-phenylphenyl)-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile;3-(1,5-dimethyl-4-phenylpyrazol-2-ium-2-yl)-4-methylbenzonitrile;3-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile
• PubChem CID: 159381725
• Molecular Formula: C92H96N12+4
• Molecular Weight: 1369.86 g/mol
• Exact Mass: 1368.79
• IUPAC Name: 3-[4-(2,6-dimethylphenyl)-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile;3-[4-(2,6-dimethyl-4-phenylphenyl)-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile;3-(1,5-dimethyl-4-phenylpyrazol-2-ium-2-yl)-4-methylbenzonitrile;3-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile
• SMILES: Cc1ccc(C#N)cc1-[n+]1cc(-c2c(C(C)C)cccc2C(C)C)c(C)n1C.Cc1ccc(C#N)cc1-[n+]1cc(-c2c(C)cc(-c3ccccc3)cc2C)c(C)n1C.Cc1ccc(C#N)cc1-[n+]1cc(-c2c(C)cccc2C)c(C)n1C.Cc1ccc(C#N)cc1-[n+]1cc(-c2ccccc2)c(C)n1C
• InChI: InChI=1S/C27H26N3.C25H30N3.C21H22N3.C19H18N3/c1-18-11-12-22(16-28)15-26(18)30-17-25(21(4)29(30)5)27-19(2)13-24(14-20(27)3)23-9-7-6-8-10-23;1-16(2)21-9-8-10-22(17(3)4)25(21)23-15-28(27(7)19(23)6)24-13-20(14-26)12-11-18(24)5;1-14-9-10-18(12-22)11-20(14)24-13-19(17(4)23(24)5)21-15(2)7-6-8-16(21)3;1-14-9-10-16(12-20)11-19(14)22-13-18(15(2)21(22)3)17-7-5-4-6-8-17/h6-15,17H,1-5H3;8-13,15-17H,1-7H3;6-11,13H,1-5H3;4-11,13H,1-3H3/q4*+1
• InChIKey: ANHJNXVVTSBINS-UHFFFAOYSA-N
• XLogP: 18.98
• TPSA: 130.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1369.86
LogP ≤ 5	18.98
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 3-[4-(2,6-dimethylphenyl)-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile;3-[4-(2,6-dimethyl-4-phenylphenyl)-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile;3-(1,5-dimethyl-4-phenylpyrazol-2-ium-2-yl)-4-methylbenzonitrile;3-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile?

The IUPAC name of 3-[4-(2,6-dimethylphenyl)-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile;3-[4-(2,6-dimethyl-4-phenylphenyl)-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile;3-(1,5-dimethyl-4-phenylpyrazol-2-ium-2-yl)-4-methylbenzonitrile;3-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile (CID 159381725) is 3-[4-(2,6-dimethylphenyl)-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile;3-[4-(2,6-dimethyl-4-phenylphenyl)-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile;3-(1,5-dimethyl-4-phenylpyrazol-2-ium-2-yl)-4-methylbenzonitrile;3-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile.

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

The canonical SMILES for 3-[4-(2,6-dimethylphenyl)-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile;3-[4-(2,6-dimethyl-4-phenylphenyl)-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile;3-(1,5-dimethyl-4-phenylpyrazol-2-ium-2-yl)-4-methylbenzonitrile;3-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile is Cc1ccc(C#N)cc1-[n+]1cc(-c2c(C(C)C)cccc2C(C)C)c(C)n1C.Cc1ccc(C#N)cc1-[n+]1cc(-c2c(C)cc(-c3ccccc3)cc2C)c(C)n1C.Cc1ccc(C#N)cc1-[n+]1cc(-c2c(C)cccc2C)c(C)n1C.Cc1ccc(C#N)cc1-[n+]1cc(-c2ccccc2)c(C)n1C.

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

The InChIKey is ANHJNXVVTSBINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N3.C25H30N3.C21H22N3.C19H18N3/c1-18-11-12-22(16-28)15-26(18)30-17-25(21(4)29(30)5)27-19(2)13-24(14-20(27)3)23-9-7-6-8-10-23;1-16(2)21-9-8-10-22(17(3)4)25(21)23-15-28(27(7)19(23)6)24-13-20(14-26)12-11-18(24)5;1-14-9-10-18(12-22)11-20(14)24-13-19(17(4)23(24)5)21-15(2)7-6-8-16(21)3;1-14-9-10-16(12-20)11-19(14)22-13-18(15(2)21(22)3)17-7-5-4-6-8-17/h6-15,17H,1-5H3;8-13,15-17H,1-7H3;6-11,13H,1-5H3;4-11,13H,1-3H3/q4*+1.

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

3-[4-(2,6-dimethylphenyl)-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile;3-[4-(2,6-dimethyl-4-phenylphenyl)-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile;3-(1,5-dimethyl-4-phenylpyrazol-2-ium-2-yl)-4-methylbenzonitrile;3-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile has a molecular weight of 1369.86 g/mol, XLogP of 18.98, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,6-dimethylphenyl)-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile;3-[4-(2,6-dimethyl-4-phenylphenyl)-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile;3-(1,5-dimethyl-4-phenylpyrazol-2-ium-2-yl)-4-methylbenzonitrile;3-[4-[2,6-di(propan-2-yl)phenyl]-1,5-dimethylpyrazol-2-ium-2-yl]-4-methylbenzonitrile is sourced from PubChem (CID 159381725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).