3-(4-chlorophenyl)-4-fluoro-1-(4-methylsulfonylphenyl)pyrazole

C16H12ClFN2O2S — CID 67758522

IUPAC3-(4-chlorophenyl)-4-fluoro-1-(4-methylsulfonylphenyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2cc(F)c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C16H12ClFN2O2S/c1-23(21,22)14-8-6-13(7-9-14)20-10-15(18)16(19-20)11-2-4-12(17)5-3-11/h2-10H,1H3
InChIKeyWSIDVGXBQANGKP-UHFFFAOYSA-N
MW350.80 g/mol
LogP3.74
Rot. Bonds3

About 3-(4-chlorophenyl)-4-fluoro-1-(4-methylsulfonylphenyl)pyrazole

3-(4-chlorophenyl)-4-fluoro-1-(4-methylsulfonylphenyl)pyrazole (PubChem CID 67758522) has the molecular formula C16H12ClFN2O2S and a molecular weight of 350.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-fluoro-1-(4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-fluoro-1-(4-methylsulfonylphenyl)pyrazole
PubChem CID67758522
Molecular FormulaC16H12ClFN2O2S
Molecular Weight350.80 g/mol
Exact Mass350.03
IUPAC Name3-(4-chlorophenyl)-4-fluoro-1-(4-methylsulfonylphenyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2cc(F)c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C16H12ClFN2O2S/c1-23(21,22)14-8-6-13(7-9-14)20-10-15(18)16(19-20)11-2-4-12(17)5-3-11/h2-10H,1H3
InChIKeyWSIDVGXBQANGKP-UHFFFAOYSA-N
XLogP3.74
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-fluoro-1-(4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 3-(4-chlorophenyl)-4-fluoro-1-(4-methylsulfonylphenyl)pyrazole (CID 67758522) is 3-(4-chlorophenyl)-4-fluoro-1-(4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 3-(4-chlorophenyl)-4-fluoro-1-(4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 3-(4-chlorophenyl)-4-fluoro-1-(4-methylsulfonylphenyl)pyrazole is CS(=O)(=O)c1ccc(-n2cc(F)c(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-fluoro-1-(4-methylsulfonylphenyl)pyrazole?
The InChIKey is WSIDVGXBQANGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O2S/c1-23(21,22)14-8-6-13(7-9-14)20-10-15(18)16(19-20)11-2-4-12(17)5-3-11/h2-10H,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-fluoro-1-(4-methylsulfonylphenyl)pyrazole?
3-(4-chlorophenyl)-4-fluoro-1-(4-methylsulfonylphenyl)pyrazole has a molecular weight of 350.80 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-fluoro-1-(4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 67758522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).