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

C11H10N2O4S — CID 117419417

IUPAC3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCS(=O)(=O)c1cccc(-c2cc(C(=O)O)[nH]n2)c1
InChIInChI=1S/C11H10N2O4S/c1-18(16,17)8-4-2-3-7(5-8)9-6-10(11(14)15)13-12-9/h2-6H,1H3,(H,12,13)(H,14,15)
InChIKeyKXZFRHUHRXXDLQ-UHFFFAOYSA-N
MW266.28 g/mol
LogP1.18
Rot. Bonds3

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

3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117419417) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is 3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117419417
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Name3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCS(=O)(=O)c1cccc(-c2cc(C(=O)O)[nH]n2)c1
InChIInChI=1S/C11H10N2O4S/c1-18(16,17)8-4-2-3-7(5-8)9-6-10(11(14)15)13-12-9/h2-6H,1H3,(H,12,13)(H,14,15)
InChIKeyKXZFRHUHRXXDLQ-UHFFFAOYSA-N
XLogP1.18
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrazole-5-carboxylic acid, 3-phenyl-
CID 121025
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CID 11041813
3-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid
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3-(4-Fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 940540
5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid
CID 4660499
5-(4-tert-butylphenyl)-1H-pyrazole-3-carboxylic acid
CID 3350092
3-(4-ethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 3524248
3-(2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 1085886
4-Methyl-3-phenyl-1H-pyrazole-5-carboxylic acid
CID 3156991
5-(3-Phenyl-propyl)-1H-pyrazole-3-carboxylic acid
CID 11746440
3-(4-isopropylphenyl)-1H-pyrazole-5-carboxylic acid
CID 975396

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid (CID 117419417) is 3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid is CS(=O)(=O)c1cccc(-c2cc(C(=O)O)[nH]n2)c1.
What is the InChIKey of 3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is KXZFRHUHRXXDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-18(16,17)8-4-2-3-7(5-8)9-6-10(11(14)15)13-12-9/h2-6H,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 266.28 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117419417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).