1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole

C17H11F5N2O2S — CID 22747151

IUPAC1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cc(F)c(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1F
InChIInChI=1S/C17H11F5N2O2S/c1-27(25,26)15-8-11(18)14(7-12(15)19)24-13(10-5-3-2-4-6-10)9-16(23-24)17(20,21)22/h2-9H,1H3
InChIKeyYXHIIPITUXOGOU-UHFFFAOYSA-N
MW402.34 g/mol
LogP4.24
Rot. Bonds3

About 1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole

1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole (PubChem CID 22747151) has the molecular formula C17H11F5N2O2S and a molecular weight of 402.34 g/mol. Its IUPAC name is 1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
PubChem CID22747151
Molecular FormulaC17H11F5N2O2S
Molecular Weight402.34 g/mol
Exact Mass402.05
IUPAC Name1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cc(F)c(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1F
InChIInChI=1S/C17H11F5N2O2S/c1-27(25,26)15-8-11(18)14(7-12(15)19)24-13(10-5-3-2-4-6-10)9-16(23-24)17(20,21)22/h2-9H,1H3
InChIKeyYXHIIPITUXOGOU-UHFFFAOYSA-N
XLogP4.24
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole (CID 22747151) is 1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1cc(F)c(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1F.
What is the InChIKey of 1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole?
The InChIKey is YXHIIPITUXOGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F5N2O2S/c1-27(25,26)15-8-11(18)14(7-12(15)19)24-13(10-5-3-2-4-6-10)9-16(23-24)17(20,21)22/h2-9H,1H3.
What are the key properties of 1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole?
1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole has a molecular weight of 402.34 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 22747151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).