3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid

C17H14N2O4S — CID 166792125

IUPAC3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C17H14N2O4S/c1-24(22,23)14-9-7-12(8-10-14)16-15(17(20)21)11-19(18-16)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)
InChIKeyYORQUPZQTYLWIN-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.64
Rot. Bonds4

About 3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid

3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid (PubChem CID 166792125) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid
PubChem CID166792125
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C17H14N2O4S/c1-24(22,23)14-9-7-12(8-10-14)16-15(17(20)21)11-19(18-16)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)
InChIKeyYORQUPZQTYLWIN-UHFFFAOYSA-N
XLogP2.64
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid
CID 43324444
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 3710502
N-(3-fluoro-2-hydroxyphenyl)-3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxamide
CID 166791968
3-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carboxylic acid
CID 52916544
1-(4-chlorophenyl)-N-(2-hydroxyphenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carboxamide
CID 166792117
1-(4-fluorophenyl)-3-phenylpyrazole-4-carboxylic acid
CID 43217709
3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 2360724
3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride
CID 12965031
1-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]-3-phenylpyrazole-4-carboxylic acid
CID 56714980
1-(2-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carboxamide
CID 175832347
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 52525608
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate
CID 7063562

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid (CID 166792125) is 3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid is CS(=O)(=O)c1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is YORQUPZQTYLWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-24(22,23)14-9-7-12(8-10-14)16-15(17(20)21)11-19(18-16)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21).
What are the key properties of 3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid?
3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 342.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 166792125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).