3-(4-methyl-3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid

C12H12N2O4S — CID 117449866

IUPAC3-(4-methyl-3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)[nH]n2)cc1S(C)(=O)=O
InChIInChI=1S/C12H12N2O4S/c1-7-3-4-8(5-11(7)19(2,17)18)9-6-10(12(15)16)14-13-9/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyQPQWRYZCCFSCGJ-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.49
Rot. Bonds3

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

3-(4-methyl-3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117449866) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-(4-methyl-3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-methyl-3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117449866
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name3-(4-methyl-3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)[nH]n2)cc1S(C)(=O)=O
InChIInChI=1S/C12H12N2O4S/c1-7-3-4-8(5-11(7)19(2,17)18)9-6-10(12(15)16)14-13-9/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyQPQWRYZCCFSCGJ-UHFFFAOYSA-N
XLogP1.49
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117310670
3-(4-methyl-3-phenylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117446021
3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117419417
3-[3-(difluoromethyl)-4-methylphenyl]-1H-pyrazole-5-carboxylic acid
CID 117383202
3-(3-methyl-1H-indol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 82387523
3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117486912
3-(2-methyl-1-benzofuran-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117357206
3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336053
3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 136966393
3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117329834
3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane
CID 143798874
3-(3-bromo-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592596

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-methyl-3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid (CID 117449866) is 3-(4-methyl-3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-methyl-3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-methyl-3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)[nH]n2)cc1S(C)(=O)=O.
What is the InChIKey of 3-(4-methyl-3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is QPQWRYZCCFSCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-7-3-4-8(5-11(7)19(2,17)18)9-6-10(12(15)16)14-13-9/h3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(4-methyl-3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(4-methyl-3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117449866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).