1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylic acid

C17H14N2O4S — CID 44560996

IUPAC1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2-c2ccccc2)cc1
InChIInChI=1S/C17H14N2O4S/c1-24(22,23)14-9-7-13(8-10-14)19-16(11-15(18-19)17(20)21)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,21)
InChIKeyMYEVDIPOKJFGAF-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.64
Rot. Bonds4

About 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylic acid

1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylic acid (PubChem CID 44560996) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylic acid
PubChem CID44560996
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2-c2ccccc2)cc1
InChIInChI=1S/C17H14N2O4S/c1-24(22,23)14-9-7-13(8-10-14)19-16(11-15(18-19)17(20)21)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,21)
InChIKeyMYEVDIPOKJFGAF-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

4-(1-(4-(Aminosulfonyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)benzoic acid
CID 10047220
1,5-diphenyl-1H-pyrazole-3-carboxylic acid
CID 869152
1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477271
1-(3-Methylphenyl)-5-Phenyl-1h-Pyrazole-3-Carboxylic Acid
CID 869081
4-{5-(3-Tert-Butylphenyl)-1-[4-(Methylsulfonyl)phenyl]-1h-Pyrazol-3-Yl}benzoic Acid
CID 121225443
4-[1-(4-Methylsulfonylphenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-3-yl]benzoic acid
CID 127052429
4-[5-(3,5-Di-tert-butylphenyl)-1-[4-(dimethylsulfamoyl)phenyl]pyrazol-3-yl]benzoic Acid
CID 89543344
4-[5-(3,5-Di-tert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic Acid
CID 90407674
methyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)-1H-pyrazole-3-carboxylate
CID 53319031
ethyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)-1H-pyrazole-3-carboxylate
CID 53320110
4-[5-(3-Tert-butyl-5-propan-2-ylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid
CID 127048322
4-[5-(3-Tert-butyl-5-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid
CID 127049314

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylic acid (CID 44560996) is 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylic acid is CS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylic acid?
The InChIKey is MYEVDIPOKJFGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-24(22,23)14-9-7-13(8-10-14)19-16(11-15(18-19)17(20)21)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,21).
What are the key properties of 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylic acid?
1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-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 1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 44560996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).