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

C₆₅H₆₆ClF₈N₉O₂+4 — CID 158614631

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

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 (PubChem CID 158614631) has the molecular formula C₆₅H₆₆ClF₈N₉O₂+4 and a molecular weight of 1192.74 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.

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
• PubChem CID: 158614631
• Molecular Formula: C₆₅H₆₆ClF₈N₉O₂+4
• Molecular Weight: 1192.74 g/mol
• Exact Mass: 1191.49
• 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
• 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
• InChI: InChI=1S/C15H14NO.C14H10F8N2.C13H15N2O.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;1-10-6-4-5-7-12(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;4-9H,1-3H3;3-8H,1-2H3/q+1;;3*+1
• InChIKey: QTMDTJNKKBYCQO-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 78.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1192.74
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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?

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 (CID 158614631) 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.

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?

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 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.

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?

The InChIKey is QTMDTJNKKBYCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14NO.C14H10F8N2.C13H15N2O.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;1-10-6-4-5-7-12(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;4-9H,1-3H3;3-8H,1-2H3/q+1;;3*+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?

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 has a molecular weight of 1192.74 g/mol, XLogP of 14.40, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 158614631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158614631 — identifiers, structure, computed properties (public domain)

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