1-(2,4-difluoro-6-methylphenyl)-2-methyl-4-phenylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2-methylpyrazol-2-ium;2-(4-fluoro-2,6-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium

C69H79F6N10+5 — CID 158731253

IUPAC1-(2,4-difluoro-6-methylphenyl)-2-methyl-4-phenylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2-methylpyrazol-2-ium;2-(4-fluoro-2,6-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium
SMILESCc1cc(F)cc(C)c1-[n+]1cc(C)c(C)n1C.Cc1cc(F)cc(C)c1-[n+]1ccc(C)n1C.Cc1cc(F)cc(C)c1-n1ccc[n+]1C.Cc1cc(F)cc(F)c1-n1cc(-c2ccccc2)c[n+]1C.Cc1cn(-c2c(C)cc(F)cc2C)[n+](C)c1
InChIInChI=1S/C17H15F2N2.C14H18FN2.2C13H16FN2.C12H14FN2/c1-12-8-15(18)9-16(19)17(12)21-11-14(10-20(21)2)13-6-4-3-5-7-13;1-9-6-13(15)7-10(2)14(9)17-8-11(3)12(4)16(17)5;1-9-7-15(4)16(8-9)13-10(2)5-12(14)6-11(13)3;1-9-7-12(14)8-10(2)13(9)16-6-5-11(3)15(16)4;1-9-7-11(13)8-10(2)12(9)15-6-4-5-14(15)3/h3-11H,1-2H3;6-8H,1-5H3;2*5-8H,1-4H3;4-8H,1-3H3/q5*+1
InChIKeyJEXQGNQKZXVRIT-UHFFFAOYSA-N
MW1162.45 g/mol
LogP13.02
Rot. Bonds6

About 1-(2,4-difluoro-6-methylphenyl)-2-methyl-4-phenylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2-methylpyrazol-2-ium;2-(4-fluoro-2,6-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium

1-(2,4-difluoro-6-methylphenyl)-2-methyl-4-phenylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2-methylpyrazol-2-ium;2-(4-fluoro-2,6-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium (PubChem CID 158731253) has the molecular formula C69H79F6N10+5 and a molecular weight of 1162.45 g/mol. Its IUPAC name is 1-(2,4-difluoro-6-methylphenyl)-2-methyl-4-phenylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2-methylpyrazol-2-ium;2-(4-fluoro-2,6-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium.

Molecular Properties

Compound Name1-(2,4-difluoro-6-methylphenyl)-2-methyl-4-phenylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2-methylpyrazol-2-ium;2-(4-fluoro-2,6-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium
PubChem CID158731253
Molecular FormulaC69H79F6N10+5
Molecular Weight1162.45 g/mol
Exact Mass1161.64
IUPAC Name1-(2,4-difluoro-6-methylphenyl)-2-methyl-4-phenylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2-methylpyrazol-2-ium;2-(4-fluoro-2,6-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium
SMILESCc1cc(F)cc(C)c1-[n+]1cc(C)c(C)n1C.Cc1cc(F)cc(C)c1-[n+]1ccc(C)n1C.Cc1cc(F)cc(C)c1-n1ccc[n+]1C.Cc1cc(F)cc(F)c1-n1cc(-c2ccccc2)c[n+]1C.Cc1cn(-c2c(C)cc(F)cc2C)[n+](C)c1
InChIInChI=1S/C17H15F2N2.C14H18FN2.2C13H16FN2.C12H14FN2/c1-12-8-15(18)9-16(19)17(12)21-11-14(10-20(21)2)13-6-4-3-5-7-13;1-9-6-13(15)7-10(2)14(9)17-8-11(3)12(4)16(17)5;1-9-7-15(4)16(8-9)13-10(2)5-12(14)6-11(13)3;1-9-7-12(14)8-10(2)13(9)16-6-5-11(3)15(16)4;1-9-7-11(13)8-10(2)12(9)15-6-4-5-14(15)3/h3-11H,1-2H3;6-8H,1-5H3;2*5-8H,1-4H3;4-8H,1-3H3/q5*+1
InChIKeyJEXQGNQKZXVRIT-UHFFFAOYSA-N
XLogP13.02
TPSA44.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.45
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2,4-difluoro-6-methylphenyl)-2-methyl-4-phenylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2-methylpyrazol-2-ium;2-(4-fluoro-2,6-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoro-6-methylphenyl)-2-methyl-4-phenylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2-methylpyrazol-2-ium;2-(4-fluoro-2,6-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium?
The IUPAC name of 1-(2,4-difluoro-6-methylphenyl)-2-methyl-4-phenylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2-methylpyrazol-2-ium;2-(4-fluoro-2,6-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium (CID 158731253) is 1-(2,4-difluoro-6-methylphenyl)-2-methyl-4-phenylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2-methylpyrazol-2-ium;2-(4-fluoro-2,6-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium.
What is the SMILES notation for 1-(2,4-difluoro-6-methylphenyl)-2-methyl-4-phenylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2-methylpyrazol-2-ium;2-(4-fluoro-2,6-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium?
The canonical SMILES for 1-(2,4-difluoro-6-methylphenyl)-2-methyl-4-phenylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2-methylpyrazol-2-ium;2-(4-fluoro-2,6-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium is Cc1cc(F)cc(C)c1-[n+]1cc(C)c(C)n1C.Cc1cc(F)cc(C)c1-[n+]1ccc(C)n1C.Cc1cc(F)cc(C)c1-n1ccc[n+]1C.Cc1cc(F)cc(F)c1-n1cc(-c2ccccc2)c[n+]1C.Cc1cn(-c2c(C)cc(F)cc2C)[n+](C)c1.
What is the InChIKey of 1-(2,4-difluoro-6-methylphenyl)-2-methyl-4-phenylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2-methylpyrazol-2-ium;2-(4-fluoro-2,6-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium?
The InChIKey is JEXQGNQKZXVRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N2.C14H18FN2.2C13H16FN2.C12H14FN2/c1-12-8-15(18)9-16(19)17(12)21-11-14(10-20(21)2)13-6-4-3-5-7-13;1-9-6-13(15)7-10(2)14(9)17-8-11(3)12(4)16(17)5;1-9-7-15(4)16(8-9)13-10(2)5-12(14)6-11(13)3;1-9-7-12(14)8-10(2)13(9)16-6-5-11(3)15(16)4;1-9-7-11(13)8-10(2)12(9)15-6-4-5-14(15)3/h3-11H,1-2H3;6-8H,1-5H3;2*5-8H,1-4H3;4-8H,1-3H3/q5*+1.
What are the key properties of 1-(2,4-difluoro-6-methylphenyl)-2-methyl-4-phenylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2-methylpyrazol-2-ium;2-(4-fluoro-2,6-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium?
1-(2,4-difluoro-6-methylphenyl)-2-methyl-4-phenylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2-methylpyrazol-2-ium;2-(4-fluoro-2,6-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium has a molecular weight of 1162.45 g/mol, XLogP of 13.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoro-6-methylphenyl)-2-methyl-4-phenylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylpyrazol-1-ium;1-(4-fluoro-2,6-dimethylphenyl)-2,4-dimethylpyrazol-2-ium;1-(4-fluoro-2,6-dimethylphenyl)-2-methylpyrazol-2-ium;2-(4-fluoro-2,6-dimethylphenyl)-1,4,5-trimethylpyrazol-2-ium is sourced from PubChem (CID 158731253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).