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

C17H13FN2O4S — CID 10689857

IUPAC1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(C(=O)O)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C17H13FN2O4S/c1-25(23,24)14-8-2-11(3-9-14)15-10-16(17(21)22)20(19-15)13-6-4-12(18)5-7-13/h2-10H,1H3,(H,21,22)
InChIKeyKRAMQLSHAWMXRJ-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.78
Rot. Bonds4

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

1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid (PubChem CID 10689857) has the molecular formula C17H13FN2O4S and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid
PubChem CID10689857
Molecular FormulaC17H13FN2O4S
Molecular Weight360.37 g/mol
Exact Mass360.06
IUPAC Name1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(C(=O)O)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C17H13FN2O4S/c1-25(23,24)14-8-2-11(3-9-14)15-10-16(17(21)22)20(19-15)13-6-4-12(18)5-7-13/h2-10H,1H3,(H,21,22)
InChIKeyKRAMQLSHAWMXRJ-UHFFFAOYSA-N
XLogP2.78
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid (CID 10689857) is 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid is CS(=O)(=O)c1ccc(-c2cc(C(=O)O)n(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid?
The InChIKey is KRAMQLSHAWMXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O4S/c1-25(23,24)14-8-2-11(3-9-14)15-10-16(17(21)22)20(19-15)13-6-4-12(18)5-7-13/h2-10H,1H3,(H,21,22).
What are the key properties of 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid?
1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid has a molecular weight of 360.37 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 10689857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).