3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid

C11H9FN2O5S — CID 136966393

IUPAC3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCS(=O)(=O)c1cc(O)c(-c2cc(C(=O)O)[nH]n2)cc1F
InChIInChI=1S/C11H9FN2O5S/c1-20(18,19)10-4-9(15)5(2-6(10)12)7-3-8(11(16)17)14-13-7/h2-4,15H,1H3,(H,13,14)(H,16,17)
InChIKeyPATSBVUCCGFQJZ-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.02
Rot. Bonds3

About 3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid

3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 136966393) has the molecular formula C11H9FN2O5S and a molecular weight of 300.27 g/mol. Its IUPAC name is 3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID136966393
Molecular FormulaC11H9FN2O5S
Molecular Weight300.27 g/mol
Exact Mass300.02
IUPAC Name3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCS(=O)(=O)c1cc(O)c(-c2cc(C(=O)O)[nH]n2)cc1F
InChIInChI=1S/C11H9FN2O5S/c1-20(18,19)10-4-9(15)5(2-6(10)12)7-3-8(11(16)17)14-13-7/h2-4,15H,1H3,(H,13,14)(H,16,17)
InChIKeyPATSBVUCCGFQJZ-UHFFFAOYSA-N
XLogP1.02
TPSA120.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid (CID 136966393) is 3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid is CS(=O)(=O)c1cc(O)c(-c2cc(C(=O)O)[nH]n2)cc1F.
What is the InChIKey of 3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is PATSBVUCCGFQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O5S/c1-20(18,19)10-4-9(15)5(2-6(10)12)7-3-8(11(16)17)14-13-7/h2-4,15H,1H3,(H,13,14)(H,16,17).
What are the key properties of 3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 300.27 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 136966393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).