1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid

C12H12N2O4S — CID 43324444

IUPAC1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C12H12N2O4S/c1-14-7-10(12(15)16)11(13-14)8-3-5-9(6-4-8)19(2,17)18/h3-7H,1-2H3,(H,15,16)
InChIKeyOQBYDGXWKKSDIX-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.19
Rot. Bonds3

About 1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid

1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid (PubChem CID 43324444) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid
PubChem CID43324444
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C12H12N2O4S/c1-14-7-10(12(15)16)11(13-14)8-3-5-9(6-4-8)19(2,17)18/h3-7H,1-2H3,(H,15,16)
InChIKeyOQBYDGXWKKSDIX-UHFFFAOYSA-N
XLogP1.19
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid
CID 166792125
3-(4-methoxyphenyl)-1-methylpyrazole-4-carboxylic acid
CID 42281960
[1-methyl-3-(4-methylsulfonylphenyl)pyrazol-4-yl]methanamine
CID 79485117
1-methyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazole
CID 19355257
1-methyl-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxylic acid
CID 43324425
1-methyl-3-naphthalen-2-ylpyrazole-4-carboxylic acid
CID 43324436
3-(3-chlorophenyl)-1-methylpyrazole-4-carboxylic acid
CID 43141384
2-[3-(4-methylsulfonylphenyl)-4-phenylpyrazol-1-yl]acetic acid
CID 18914548
1-methyl-3-quinolin-7-ylpyrazole-4-carboxylic acid
CID 153386364
3-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carboxylic acid
CID 52916544
1-methyl-3-(5-methylfuran-2-yl)pyrazole-4-carboxylic acid
CID 43141385
1-methyl-5-(4-methylsulfonylphenyl)indole-3-carboxylic acid
CID 172654724

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid (CID 43324444) is 1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid is Cn1cc(C(=O)O)c(-c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is OQBYDGXWKKSDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-14-7-10(12(15)16)11(13-14)8-3-5-9(6-4-8)19(2,17)18/h3-7H,1-2H3,(H,15,16).
What are the key properties of 1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid?
1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 43324444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).