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)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium

C67H66ClF8N9O+4 — CID 160746795

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)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-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)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium (PubChem CID 160746795) has the molecular formula C67H66ClF8N9O+4 and a molecular weight of 1200.76 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)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-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)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium
• PubChem CID: 160746795
• Molecular Formula: C67H66ClF8N9O+4
• Molecular Weight: 1200.76 g/mol
• Exact Mass: 1199.49
• 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)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium
• SMILES: CC(F)(F)CC(F)(F)c1nn(-c2ccccc2)c(F)c1C(F)(F)F.Cc1ccccc1-[n+]1ccc(C)n1C.Cc1ccccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccccc1-c1oc2ccccc2[n+]1C.Cc1ccccc1-n1cc(Cl)c[n+]1C
• InChI: InChI=1S/C15H14N2.C15H14NO.C14H10F8N2.C12H15N2.C11H12ClN2/c1-11-7-3-4-8-12(11)15-16-13-9-5-6-10-14(13)17(15)2;1-11-7-3-4-8-12(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;1-10-6-4-5-7-12(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/h2*3-10H,1-2H3;2-6H,7H2,1H3;4-9H,1-3H3;3-8H,1-2H3/q;+1;;2*+1/p+1
• InChIKey: LLWIFCPXLBFJBZ-UHFFFAOYSA-O
• XLogP: 15.55
• TPSA: 72.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1200.76
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-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)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium (CID 160746795) 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)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-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)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-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)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium is CC(F)(F)CC(F)(F)c1nn(-c2ccccc2)c(F)c1C(F)(F)F.Cc1ccccc1-[n+]1ccc(C)n1C.Cc1ccccc1-c1[nH]c2ccccc2[n+]1C.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)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium?

The InChIKey is LLWIFCPXLBFJBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14N2.C15H14NO.C14H10F8N2.C12H15N2.C11H12ClN2/c1-11-7-3-4-8-12(11)15-16-13-9-5-6-10-14(13)17(15)2;1-11-7-3-4-8-12(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;1-10-6-4-5-7-12(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/h2*3-10H,1-2H3;2-6H,7H2,1H3;4-9H,1-3H3;3-8H,1-2H3/q;+1;;2*+1/p+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)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-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)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium has a molecular weight of 1200.76 g/mol, XLogP of 15.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium is sourced from PubChem (CID 160746795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).