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

C17H9F7N2O2S — CID 22746746

IUPAC5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1c(F)cc(-c2cc(C(F)(F)F)nn2-c2cc(F)cc(F)c2)cc1F
InChIInChI=1S/C17H9F7N2O2S/c1-29(27,28)16-12(20)2-8(3-13(16)21)14-7-15(17(22,23)24)25-26(14)11-5-9(18)4-10(19)6-11/h2-7H,1H3
InChIKeyIKOOLQGBGUDMSA-UHFFFAOYSA-N
MW438.32 g/mol
LogP4.52
Rot. Bonds3

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

5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 22746746) has the molecular formula C17H9F7N2O2S and a molecular weight of 438.32 g/mol. Its IUPAC name is 5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazole
PubChem CID22746746
Molecular FormulaC17H9F7N2O2S
Molecular Weight438.32 g/mol
Exact Mass438.03
IUPAC Name5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1c(F)cc(-c2cc(C(F)(F)F)nn2-c2cc(F)cc(F)c2)cc1F
InChIInChI=1S/C17H9F7N2O2S/c1-29(27,28)16-12(20)2-8(3-13(16)21)14-7-15(17(22,23)24)25-26(14)11-5-9(18)4-10(19)6-11/h2-7H,1H3
InChIKeyIKOOLQGBGUDMSA-UHFFFAOYSA-N
XLogP4.52
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazole (CID 22746746) is 5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1c(F)cc(-c2cc(C(F)(F)F)nn2-c2cc(F)cc(F)c2)cc1F.
What is the InChIKey of 5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is IKOOLQGBGUDMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F7N2O2S/c1-29(27,28)16-12(20)2-8(3-13(16)21)14-7-15(17(22,23)24)25-26(14)11-5-9(18)4-10(19)6-11/h2-7H,1H3.
What are the key properties of 5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazole?
5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 438.32 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 22746746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).