1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole

C17H13F3N2O2S — CID 19001581

IUPAC1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1
InChIInChI=1S/C17H13F3N2O2S/c1-25(23,24)14-9-7-13(8-10-14)22-15(12-5-3-2-4-6-12)11-16(21-22)17(18,19)20/h2-11H,1H3
InChIKeyKCOCTIZMUOBRME-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.96
Rot. Bonds3

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

1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole (PubChem CID 19001581) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
PubChem CID19001581
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC Name1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1
InChIInChI=1S/C17H13F3N2O2S/c1-25(23,24)14-9-7-13(8-10-14)22-15(12-5-3-2-4-6-12)11-16(21-22)17(18,19)20/h2-11H,1H3
InChIKeyKCOCTIZMUOBRME-UHFFFAOYSA-N
XLogP3.96
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole (CID 19001581) is 1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole?
The InChIKey is KCOCTIZMUOBRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c1-25(23,24)14-9-7-13(8-10-14)22-15(12-5-3-2-4-6-12)11-16(21-22)17(18,19)20/h2-11H,1H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole?
1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole has a molecular weight of 366.36 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 19001581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).