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

C16H13ClN2O2S — CID 19921881

IUPAC3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2ccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C16H13ClN2O2S/c1-22(20,21)15-8-6-14(7-9-15)19-11-10-16(18-19)12-2-4-13(17)5-3-12/h2-11H,1H3
InChIKeyXVYOIZCUNFWRCG-UHFFFAOYSA-N
MW332.81 g/mol
LogP3.60
Rot. Bonds3

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

3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole (PubChem CID 19921881) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole
PubChem CID19921881
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2ccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C16H13ClN2O2S/c1-22(20,21)15-8-6-14(7-9-15)19-11-10-16(18-19)12-2-4-13(17)5-3-12/h2-11H,1H3
InChIKeyXVYOIZCUNFWRCG-UHFFFAOYSA-N
XLogP3.60
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole (CID 19921881) is 3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole is CS(=O)(=O)c1ccc(-n2ccc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole?
The InChIKey is XVYOIZCUNFWRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c1-22(20,21)15-8-6-14(7-9-15)19-11-10-16(18-19)12-2-4-13(17)5-3-12/h2-11H,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole?
3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole has a molecular weight of 332.81 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 19921881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).