4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;3-fluoro-1-methyl-2-(2-methylphenyl)-5-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazol-2-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;1-methyl-2-(2-methylphenyl)-5-(2,3,4,5-tetrafluoro-6-methylphenyl)pyridin-1-ium

C87H87ClF12N10O2+6 — CID 161153813

About 4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;3-fluoro-1-methyl-2-(2-methylphenyl)-5-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazol-2-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;1-methyl-2-(2-methylphenyl)-5-(2,3,4,5-tetrafluoro-6-methylphenyl)pyridin-1-ium

4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;3-fluoro-1-methyl-2-(2-methylphenyl)-5-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazol-2-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;1-methyl-2-(2-methylphenyl)-5-(2,3,4,5-tetrafluoro-6-methylphenyl)pyridin-1-ium (PubChem CID 161153813) has the molecular formula C87H87ClF12N10O2+6 and a molecular weight of 1568.15 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;3-fluoro-1-methyl-2-(2-methylphenyl)-5-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazol-2-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;1-methyl-2-(2-methylphenyl)-5-(2,3,4,5-tetrafluoro-6-methylphenyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;3-fluoro-1-methyl-2-(2-methylphenyl)-5-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazol-2-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;1-methyl-2-(2-methylphenyl)-5-(2,3,4,5-tetrafluoro-6-methylphenyl)pyridin-1-ium
• PubChem CID: 161153813
• Molecular Formula: C87H87ClF12N10O2+6
• Molecular Weight: 1568.15 g/mol
• Exact Mass: 1566.65
• IUPAC Name: 4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;3-fluoro-1-methyl-2-(2-methylphenyl)-5-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazol-2-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;1-methyl-2-(2-methylphenyl)-5-(2,3,4,5-tetrafluoro-6-methylphenyl)pyridin-1-ium
• SMILES: CC(=O)c1cn(-c2ccccc2C)[n+](C)c1.Cc1ccccc1-[n+]1c(F)c(C(F)(F)F)c(C(F)(F)CC(C)(F)F)n1C.Cc1ccccc1-[n+]1ccc(C)n1C.Cc1ccccc1-c1ccc(-c2c(C)c(F)c(F)c(F)c2F)c[n+]1C.Cc1ccccc1-c1oc2ccccc2[n+]1C.Cc1ccccc1-n1cc(Cl)c[n+]1C
• InChI: InChI=1S/C20H16F4N.C16H15F8N2.C15H14NO.C13H15N2O.C12H15N2.C11H12ClN2/c1-11-6-4-5-7-14(11)15-9-8-13(10-25(15)3)16-12(2)17(21)19(23)20(24)18(16)22;1-9-6-4-5-7-10(9)26-13(17)11(16(22,23)24)12(25(26)3)15(20,21)8-14(2,18)19;1-11-7-3-4-8-12(11)15-16(2)13-9-5-6-10-14(13)17-15;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/h4-10H,1-3H3;4-7H,8H2,1-3H3;3-10H,1-2H3;4-9H,1-3H3;4-9H,1-3H3;3-8H,1-2H3/q6*+1
• InChIKey: FMSWCCATQXSYDB-UHFFFAOYSA-N
• XLogP: 19.15
• TPSA: 73.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1568.15
LogP ≤ 5	19.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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;3-fluoro-1-methyl-2-(2-methylphenyl)-5-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazol-2-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;1-methyl-2-(2-methylphenyl)-5-(2,3,4,5-tetrafluoro-6-methylphenyl)pyridin-1-ium?

The IUPAC name of 4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;3-fluoro-1-methyl-2-(2-methylphenyl)-5-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazol-2-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;1-methyl-2-(2-methylphenyl)-5-(2,3,4,5-tetrafluoro-6-methylphenyl)pyridin-1-ium (CID 161153813) is 4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;3-fluoro-1-methyl-2-(2-methylphenyl)-5-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazol-2-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;1-methyl-2-(2-methylphenyl)-5-(2,3,4,5-tetrafluoro-6-methylphenyl)pyridin-1-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;3-fluoro-1-methyl-2-(2-methylphenyl)-5-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazol-2-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;1-methyl-2-(2-methylphenyl)-5-(2,3,4,5-tetrafluoro-6-methylphenyl)pyridin-1-ium?

The canonical SMILES for 4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;3-fluoro-1-methyl-2-(2-methylphenyl)-5-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazol-2-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;1-methyl-2-(2-methylphenyl)-5-(2,3,4,5-tetrafluoro-6-methylphenyl)pyridin-1-ium is CC(=O)c1cn(-c2ccccc2C)[n+](C)c1.Cc1ccccc1-[n+]1c(F)c(C(F)(F)F)c(C(F)(F)CC(C)(F)F)n1C.Cc1ccccc1-[n+]1ccc(C)n1C.Cc1ccccc1-c1ccc(-c2c(C)c(F)c(F)c(F)c2F)c[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;3-fluoro-1-methyl-2-(2-methylphenyl)-5-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazol-2-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;1-methyl-2-(2-methylphenyl)-5-(2,3,4,5-tetrafluoro-6-methylphenyl)pyridin-1-ium?

The InChIKey is FMSWCCATQXSYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N.C16H15F8N2.C15H14NO.C13H15N2O.C12H15N2.C11H12ClN2/c1-11-6-4-5-7-14(11)15-9-8-13(10-25(15)3)16-12(2)17(21)19(23)20(24)18(16)22;1-9-6-4-5-7-10(9)26-13(17)11(16(22,23)24)12(25(26)3)15(20,21)8-14(2,18)19;1-11-7-3-4-8-12(11)15-16(2)13-9-5-6-10-14(13)17-15;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/h4-10H,1-3H3;4-7H,8H2,1-3H3;3-10H,1-2H3;4-9H,1-3H3;4-9H,1-3H3;3-8H,1-2H3/q6*+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;3-fluoro-1-methyl-2-(2-methylphenyl)-5-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazol-2-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;1-methyl-2-(2-methylphenyl)-5-(2,3,4,5-tetrafluoro-6-methylphenyl)pyridin-1-ium?

4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;3-fluoro-1-methyl-2-(2-methylphenyl)-5-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazol-2-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;1-methyl-2-(2-methylphenyl)-5-(2,3,4,5-tetrafluoro-6-methylphenyl)pyridin-1-ium has a molecular weight of 1568.15 g/mol, XLogP of 19.15, 11 rotatable bonds, 0 hydrogen bond donors, and 6 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;3-fluoro-1-methyl-2-(2-methylphenyl)-5-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazol-2-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-[1-methyl-2-(2-methylphenyl)pyrazol-1-ium-4-yl]ethanone;1-methyl-2-(2-methylphenyl)-5-(2,3,4,5-tetrafluoro-6-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 161153813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).