4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium

C78H84ClF8N10O3+5 — CID 159492456

About 4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium

4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium (PubChem CID 159492456) has the molecular formula C78H84ClF8N10O3+5 and a molecular weight of 1397.03 g/mol. Its IUPAC name is 4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium.

Molecular Properties

• Compound Name: 4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium
• PubChem CID: 159492456
• Molecular Formula: C78H84ClF8N10O3+5
• Molecular Weight: 1397.03 g/mol
• Exact Mass: 1395.63
• IUPAC Name: 4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium
• SMILES: CC(=O)c1cn(-c2ccccc2C)[n+](C)c1.CC(F)(F)CC(F)(F)c1nn(-c2ccccc2)c(F)c1C(F)(F)F.Cc1ccccc1-[n+]1ccc(C)n1C.Cc1ccccc1-c1oc2ccccc2[n+]1C.Cc1ccccc1-n1cc(Cl)c[n+]1C.Cc1ccccc1C1=[N+](C)C(C)(C)CO1
• InChI: InChI=1S/C15H14NO.C14H10F8N2.C13H15N2O.C13H18NO.C12H15N2.C11H12ClN2/c1-11-7-3-4-8-12(11)15-16(2)13-9-5-6-10-14(13)17-15;1-12(16,17)7-13(18,19)10-9(14(20,21)22)11(15)24(23-10)8-5-3-2-4-6-8;1-10-6-4-5-7-13(10)15-9-12(11(2)16)8-14(15)3;1-10-7-5-6-8-11(10)12-14(4)13(2,3)9-15-12;1-10-6-4-5-7-12(10)14-9-8-11(2)13(14)3;1-9-5-3-4-6-11(9)14-8-10(12)7-13(14)2/h3-10H,1-2H3;2-6H,7H2,1H3;4-9H,1-3H3;5-8H,9H2,1-4H3;4-9H,1-3H3;3-8H,1-2H3/q+1;;4*+1
• InChIKey: ZGTYFWJVJUGHQJ-UHFFFAOYSA-N
• XLogP: 16.59
• TPSA: 90.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1397.03
LogP ≤ 5	16.59
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-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium?

The IUPAC name of 4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium (CID 159492456) is 4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium.

What is the SMILES notation for 4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium?

The canonical SMILES for 4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium is CC(=O)c1cn(-c2ccccc2C)[n+](C)c1.CC(F)(F)CC(F)(F)c1nn(-c2ccccc2)c(F)c1C(F)(F)F.Cc1ccccc1-[n+]1ccc(C)n1C.Cc1ccccc1-c1oc2ccccc2[n+]1C.Cc1ccccc1-n1cc(Cl)c[n+]1C.Cc1ccccc1C1=[N+](C)C(C)(C)CO1.

What is the InChIKey of 4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium?

The InChIKey is ZGTYFWJVJUGHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14NO.C14H10F8N2.C13H15N2O.C13H18NO.C12H15N2.C11H12ClN2/c1-11-7-3-4-8-12(11)15-16(2)13-9-5-6-10-14(13)17-15;1-12(16,17)7-13(18,19)10-9(14(20,21)22)11(15)24(23-10)8-5-3-2-4-6-8;1-10-6-4-5-7-13(10)15-9-12(11(2)16)8-14(15)3;1-10-7-5-6-8-11(10)12-14(4)13(2,3)9-15-12;1-10-6-4-5-7-12(10)14-9-8-11(2)13(14)3;1-9-5-3-4-6-11(9)14-8-10(12)7-13(14)2/h3-10H,1-2H3;2-6H,7H2,1H3;4-9H,1-3H3;5-8H,9H2,1-4H3;4-9H,1-3H3;3-8H,1-2H3/q+1;;4*+1.

What are the key properties of 4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium?

4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium has a molecular weight of 1397.03 g/mol, XLogP of 16.59, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium is sourced from PubChem (CID 159492456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).