3-(difluoromethyl)-1-(4-methylsulfonylphenyl)-4-phenylpyrazole

C17H14F2N2O2S — CID 23194677

IUPAC3-(difluoromethyl)-1-(4-methylsulfonylphenyl)-4-phenylpyrazole
SMILESCS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)c(C(F)F)n2)cc1
InChIInChI=1S/C17H14F2N2O2S/c1-24(22,23)14-9-7-13(8-10-14)21-11-15(16(20-21)17(18)19)12-5-3-2-4-6-12/h2-11,17H,1H3
InChIKeyKSAVSWPDQMUQKG-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.88
Rot. Bonds4

About 3-(difluoromethyl)-1-(4-methylsulfonylphenyl)-4-phenylpyrazole

3-(difluoromethyl)-1-(4-methylsulfonylphenyl)-4-phenylpyrazole (PubChem CID 23194677) has the molecular formula C17H14F2N2O2S and a molecular weight of 348.37 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(4-methylsulfonylphenyl)-4-phenylpyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(4-methylsulfonylphenyl)-4-phenylpyrazole
PubChem CID23194677
Molecular FormulaC17H14F2N2O2S
Molecular Weight348.37 g/mol
Exact Mass348.07
IUPAC Name3-(difluoromethyl)-1-(4-methylsulfonylphenyl)-4-phenylpyrazole
SMILESCS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)c(C(F)F)n2)cc1
InChIInChI=1S/C17H14F2N2O2S/c1-24(22,23)14-9-7-13(8-10-14)21-11-15(16(20-21)17(18)19)12-5-3-2-4-6-12/h2-11,17H,1H3
InChIKeyKSAVSWPDQMUQKG-UHFFFAOYSA-N
XLogP3.88
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(4-methylsulfonylphenyl)-4-phenylpyrazole?
The IUPAC name of 3-(difluoromethyl)-1-(4-methylsulfonylphenyl)-4-phenylpyrazole (CID 23194677) is 3-(difluoromethyl)-1-(4-methylsulfonylphenyl)-4-phenylpyrazole.
What is the SMILES notation for 3-(difluoromethyl)-1-(4-methylsulfonylphenyl)-4-phenylpyrazole?
The canonical SMILES for 3-(difluoromethyl)-1-(4-methylsulfonylphenyl)-4-phenylpyrazole is CS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)c(C(F)F)n2)cc1.
What is the InChIKey of 3-(difluoromethyl)-1-(4-methylsulfonylphenyl)-4-phenylpyrazole?
The InChIKey is KSAVSWPDQMUQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O2S/c1-24(22,23)14-9-7-13(8-10-14)21-11-15(16(20-21)17(18)19)12-5-3-2-4-6-12/h2-11,17H,1H3.
What are the key properties of 3-(difluoromethyl)-1-(4-methylsulfonylphenyl)-4-phenylpyrazole?
3-(difluoromethyl)-1-(4-methylsulfonylphenyl)-4-phenylpyrazole has a molecular weight of 348.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(4-methylsulfonylphenyl)-4-phenylpyrazole is sourced from PubChem (CID 23194677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).