1-(2,5-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(2,5-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(2,5-dimethylphenyl)-2-methylpyrazol-2-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium;4-methyl-3-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile

C70H84N11+5 — CID 158859350

About 1-(2,5-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(2,5-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(2,5-dimethylphenyl)-2-methylpyrazol-2-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium;4-methyl-3-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile

1-(2,5-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(2,5-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(2,5-dimethylphenyl)-2-methylpyrazol-2-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium;4-methyl-3-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile (PubChem CID 158859350) has the molecular formula C70H84N11+5 and a molecular weight of 1079.52 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(2,5-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(2,5-dimethylphenyl)-2-methylpyrazol-2-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium;4-methyl-3-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile.

Molecular Properties

• Compound Name: 1-(2,5-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(2,5-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(2,5-dimethylphenyl)-2-methylpyrazol-2-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium;4-methyl-3-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile
• PubChem CID: 158859350
• Molecular Formula: C70H84N11+5
• Molecular Weight: 1079.52 g/mol
• Exact Mass: 1078.69
• IUPAC Name: 1-(2,5-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(2,5-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(2,5-dimethylphenyl)-2-methylpyrazol-2-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium;4-methyl-3-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile
• SMILES: Cc1ccc(C#N)cc1-n1cc(-c2ccccc2)c[n+]1C.Cc1ccc(C)c(-[n+]2cc(C)c(C)n2C)c1.Cc1ccc(C)c(-[n+]2ccc(C)n2C)c1.Cc1ccc(C)c(-n2cc(C)c[n+]2C)c1.Cc1ccc(C)c(-n2ccc[n+]2C)c1
• InChI: InChI=1S/C18H16N3.C14H19N2.2C13H17N2.C12H15N2/c1-14-8-9-15(11-19)10-18(14)21-13-17(12-20(21)2)16-6-4-3-5-7-16;1-10-6-7-11(2)14(8-10)16-9-12(3)13(4)15(16)5;1-10-5-6-12(3)13(7-10)15-9-11(2)8-14(15)4;1-10-5-6-11(2)13(9-10)15-8-7-12(3)14(15)4;1-10-5-6-11(2)12(9-10)14-8-4-7-13(14)3/h3-10,12-13H,1-2H3;6-9H,1-5H3;2*5-9H,1-4H3;4-9H,1-3H3/q5*+1
• InChIKey: HYUXFSRAHCDZTO-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 67.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.52
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(2,5-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(2,5-dimethylphenyl)-2-methylpyrazol-2-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium;4-methyl-3-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile?

The IUPAC name of 1-(2,5-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(2,5-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(2,5-dimethylphenyl)-2-methylpyrazol-2-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium;4-methyl-3-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile (CID 158859350) is 1-(2,5-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(2,5-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(2,5-dimethylphenyl)-2-methylpyrazol-2-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium;4-methyl-3-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile.

What is the SMILES notation for 1-(2,5-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(2,5-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(2,5-dimethylphenyl)-2-methylpyrazol-2-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium;4-methyl-3-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile?

The canonical SMILES for 1-(2,5-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(2,5-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(2,5-dimethylphenyl)-2-methylpyrazol-2-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium;4-methyl-3-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile is Cc1ccc(C#N)cc1-n1cc(-c2ccccc2)c[n+]1C.Cc1ccc(C)c(-[n+]2cc(C)c(C)n2C)c1.Cc1ccc(C)c(-[n+]2ccc(C)n2C)c1.Cc1ccc(C)c(-n2cc(C)c[n+]2C)c1.Cc1ccc(C)c(-n2ccc[n+]2C)c1.

What is the InChIKey of 1-(2,5-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(2,5-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(2,5-dimethylphenyl)-2-methylpyrazol-2-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium;4-methyl-3-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile?

The InChIKey is HYUXFSRAHCDZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N3.C14H19N2.2C13H17N2.C12H15N2/c1-14-8-9-15(11-19)10-18(14)21-13-17(12-20(21)2)16-6-4-3-5-7-16;1-10-6-7-11(2)14(8-10)16-9-12(3)13(4)15(16)5;1-10-5-6-12(3)13(7-10)15-9-11(2)8-14(15)4;1-10-5-6-11(2)13(9-10)15-8-7-12(3)14(15)4;1-10-5-6-11(2)12(9-10)14-8-4-7-13(14)3/h3-10,12-13H,1-2H3;6-9H,1-5H3;2*5-9H,1-4H3;4-9H,1-3H3/q5*+1.

What are the key properties of 1-(2,5-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(2,5-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(2,5-dimethylphenyl)-2-methylpyrazol-2-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium;4-methyl-3-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile?

1-(2,5-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(2,5-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(2,5-dimethylphenyl)-2-methylpyrazol-2-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium;4-methyl-3-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile has a molecular weight of 1079.52 g/mol, XLogP of 12.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(2,5-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(2,5-dimethylphenyl)-2-methylpyrazol-2-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium;4-methyl-3-(2-methyl-4-phenylpyrazol-2-ium-1-yl)benzonitrile is sourced from PubChem (CID 158859350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).