1,2-dimethyl-3-(2-methylphenyl)pyrazol-1-ium;3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methylpyridine;3-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyridine;4-(1,2-dimethylpyrazol-1-ium-3-yl)-3-methylpyridine;5-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyrimidine;ethane

C85H160N15+5 — CID 160835803

About 1,2-dimethyl-3-(2-methylphenyl)pyrazol-1-ium;3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methylpyridine;3-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyridine;4-(1,2-dimethylpyrazol-1-ium-3-yl)-3-methylpyridine;5-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyrimidine;ethane

1,2-dimethyl-3-(2-methylphenyl)pyrazol-1-ium;3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methylpyridine;3-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyridine;4-(1,2-dimethylpyrazol-1-ium-3-yl)-3-methylpyridine;5-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyrimidine;ethane (PubChem CID 160835803) has the molecular formula C85H160N15+5 and a molecular weight of 1392.32 g/mol. Its IUPAC name is 1,2-dimethyl-3-(2-methylphenyl)pyrazol-1-ium;3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methylpyridine;3-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyridine;4-(1,2-dimethylpyrazol-1-ium-3-yl)-3-methylpyridine;5-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyrimidine;ethane.

Molecular Properties

• Compound Name: 1,2-dimethyl-3-(2-methylphenyl)pyrazol-1-ium;3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methylpyridine;3-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyridine;4-(1,2-dimethylpyrazol-1-ium-3-yl)-3-methylpyridine;5-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyrimidine;ethane
• PubChem CID: 160835803
• Molecular Formula: C85H160N15+5
• Molecular Weight: 1392.32 g/mol
• Exact Mass: 1391.30
• IUPAC Name: 1,2-dimethyl-3-(2-methylphenyl)pyrazol-1-ium;3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methylpyridine;3-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyridine;4-(1,2-dimethylpyrazol-1-ium-3-yl)-3-methylpyridine;5-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyrimidine;ethane
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1-c1cc[n+](C)n1C.Cc1ccncc1-c1cc[n+](C)n1C.Cc1cnccc1-c1cc[n+](C)n1C.Cc1ncccc1-c1cc[n+](C)n1C.Cc1ncncc1-c1cc[n+](C)n1C
• InChI: InChI=1S/C12H15N2.3C11H14N3.C10H13N4.15C2H6/c1-10-6-4-5-7-11(10)12-8-9-13(2)14(12)3;1-9-8-12-6-4-10(9)11-5-7-13(2)14(11)3;1-9-4-6-12-8-10(9)11-5-7-13(2)14(11)3;1-9-10(5-4-7-12-9)11-6-8-13(2)14(11)3;1-8-9(6-11-7-12-8)10-4-5-13(2)14(10)3;15*1-2/h4-9H,1-3H3;3*4-8H,1-3H3;4-7H,1-3H3;15*1-2H3/q5*+1
• InChIKey: NWNSWVZGXAVTKG-UHFFFAOYSA-N
• XLogP: 21.49
• TPSA: 108.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1392.32
LogP ≤ 5	21.49
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 1,2-dimethyl-3-(2-methylphenyl)pyrazol-1-ium;3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methylpyridine;3-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyridine;4-(1,2-dimethylpyrazol-1-ium-3-yl)-3-methylpyridine;5-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyrimidine;ethane?

The IUPAC name of 1,2-dimethyl-3-(2-methylphenyl)pyrazol-1-ium;3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methylpyridine;3-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyridine;4-(1,2-dimethylpyrazol-1-ium-3-yl)-3-methylpyridine;5-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyrimidine;ethane (CID 160835803) is 1,2-dimethyl-3-(2-methylphenyl)pyrazol-1-ium;3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methylpyridine;3-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyridine;4-(1,2-dimethylpyrazol-1-ium-3-yl)-3-methylpyridine;5-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyrimidine;ethane.

What is the SMILES notation for 1,2-dimethyl-3-(2-methylphenyl)pyrazol-1-ium;3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methylpyridine;3-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyridine;4-(1,2-dimethylpyrazol-1-ium-3-yl)-3-methylpyridine;5-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyrimidine;ethane?

The canonical SMILES for 1,2-dimethyl-3-(2-methylphenyl)pyrazol-1-ium;3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methylpyridine;3-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyridine;4-(1,2-dimethylpyrazol-1-ium-3-yl)-3-methylpyridine;5-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyrimidine;ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1-c1cc[n+](C)n1C.Cc1ccncc1-c1cc[n+](C)n1C.Cc1cnccc1-c1cc[n+](C)n1C.Cc1ncccc1-c1cc[n+](C)n1C.Cc1ncncc1-c1cc[n+](C)n1C.

What is the InChIKey of 1,2-dimethyl-3-(2-methylphenyl)pyrazol-1-ium;3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methylpyridine;3-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyridine;4-(1,2-dimethylpyrazol-1-ium-3-yl)-3-methylpyridine;5-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyrimidine;ethane?

The InChIKey is NWNSWVZGXAVTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2.3C11H14N3.C10H13N4.15C2H6/c1-10-6-4-5-7-11(10)12-8-9-13(2)14(12)3;1-9-8-12-6-4-10(9)11-5-7-13(2)14(11)3;1-9-4-6-12-8-10(9)11-5-7-13(2)14(11)3;1-9-10(5-4-7-12-9)11-6-8-13(2)14(11)3;1-8-9(6-11-7-12-8)10-4-5-13(2)14(10)3;15*1-2/h4-9H,1-3H3;3*4-8H,1-3H3;4-7H,1-3H3;15*1-2H3/q5*+1;;;;;;;;;;;;;;;.

What are the key properties of 1,2-dimethyl-3-(2-methylphenyl)pyrazol-1-ium;3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methylpyridine;3-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyridine;4-(1,2-dimethylpyrazol-1-ium-3-yl)-3-methylpyridine;5-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyrimidine;ethane?

1,2-dimethyl-3-(2-methylphenyl)pyrazol-1-ium;3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methylpyridine;3-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyridine;4-(1,2-dimethylpyrazol-1-ium-3-yl)-3-methylpyridine;5-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyrimidine;ethane has a molecular weight of 1392.32 g/mol, XLogP of 21.49, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-3-(2-methylphenyl)pyrazol-1-ium;3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methylpyridine;3-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyridine;4-(1,2-dimethylpyrazol-1-ium-3-yl)-3-methylpyridine;5-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyrimidine;ethane is sourced from PubChem (CID 160835803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).