5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylic acid

C18H16N2O4S — CID 44560997

IUPAC5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H16N2O4S/c1-12-3-5-13(6-4-12)17-11-16(18(21)22)19-20(17)14-7-9-15(10-8-14)25(2,23)24/h3-11H,1-2H3,(H,21,22)
InChIKeyYXWUNVKPNNVSOO-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.95
Rot. Bonds4

About 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylic acid

5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylic acid (PubChem CID 44560997) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylic acid
PubChem CID44560997
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H16N2O4S/c1-12-3-5-13(6-4-12)17-11-16(18(21)22)19-20(17)14-7-9-15(10-8-14)25(2,23)24/h3-11H,1-2H3,(H,21,22)
InChIKeyYXWUNVKPNNVSOO-UHFFFAOYSA-N
XLogP2.95
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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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
3-(Benzenesulfonyl)-4-[[1-(carboxymethyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]benzoic acid
CID 76331881
4-[5-(3-Tert-butyl-5-propan-2-ylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid
CID 127048322

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylic acid (CID 44560997) is 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)nn2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is YXWUNVKPNNVSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-12-3-5-13(6-4-12)17-11-16(18(21)22)19-20(17)14-7-9-15(10-8-14)25(2,23)24/h3-11H,1-2H3,(H,21,22).
What are the key properties of 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylic acid?
5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 356.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 44560997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).