2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium

C57H64F5N9+6 — CID 159203210

About 2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium

2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium (PubChem CID 159203210) has the molecular formula C57H64F5N9+6 and a molecular weight of 970.19 g/mol. Its IUPAC name is 2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium
• PubChem CID: 159203210
• Molecular Formula: C57H64F5N9+6
• Molecular Weight: 970.19 g/mol
• Exact Mass: 969.52
• IUPAC Name: 2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium
• SMILES: Cc1c(-c2cc[n+](C)n2C)c(F)cc(F)c1-c1cccc[n+]1C.Cc1c(-c2cc[n+](C)n2C)cc(C(F)(F)F)cc1-c1cccc[n+]1C.Cc1cc(C)c(-c2cccc[n+]2C)c(C)c1-c1cc[n+](C)n1C
• InChI: InChI=1S/C20H25N3.C19H20F3N3.C18H19F2N3/c1-14-13-15(2)20(18-10-12-22(5)23(18)6)16(3)19(14)17-9-7-8-11-21(17)4;1-13-15(17-7-5-6-9-23(17)2)11-14(19(20,21)22)12-16(13)18-8-10-24(3)25(18)4;1-12-17(15-7-5-6-9-21(15)2)13(19)11-14(20)18(12)16-8-10-22(3)23(16)4/h7-13H,1-6H3;5-12H,1-4H3;5-11H,1-4H3/q3*+2
• InChIKey: NSICICHYHAXMAV-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 38.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.19
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium (CID 159203210) is 2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium.

What is the SMILES notation for 2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium?

The canonical SMILES for 2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium is Cc1c(-c2cc[n+](C)n2C)c(F)cc(F)c1-c1cccc[n+]1C.Cc1c(-c2cc[n+](C)n2C)cc(C(F)(F)F)cc1-c1cccc[n+]1C.Cc1cc(C)c(-c2cccc[n+]2C)c(C)c1-c1cc[n+](C)n1C.

What is the InChIKey of 2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium?

The InChIKey is NSICICHYHAXMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3.C19H20F3N3.C18H19F2N3/c1-14-13-15(2)20(18-10-12-22(5)23(18)6)16(3)19(14)17-9-7-8-11-21(17)4;1-13-15(17-7-5-6-9-23(17)2)11-14(19(20,21)22)12-16(13)18-8-10-24(3)25(18)4;1-12-17(15-7-5-6-9-21(15)2)13(19)11-14(20)18(12)16-8-10-22(3)23(16)4/h7-13H,1-6H3;5-12H,1-4H3;5-11H,1-4H3/q3*+2.

What are the key properties of 2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium?

2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium has a molecular weight of 970.19 g/mol, XLogP of 8.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-4,6-difluoro-2-methylphenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1-methylpyridin-1-ium;2-[3-(1,2-dimethylpyrazol-1-ium-3-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 159203210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).