2-[5-(4-methylsulfonylphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid

C16H13N3O4S — CID 76901618

IUPAC2-[5-(4-methylsulfonylphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIInChI=1S/C16H13N3O4S/c1-24(22,23)13-4-2-11(3-5-13)14-7-9-18-19(14)15-10-12(16(20)21)6-8-17-15/h2-10H,1H3,(H,20,21)
InChIKeyHONRHPVMYYIRBL-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.04
Rot. Bonds4

About 2-[5-(4-methylsulfonylphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid

2-[5-(4-methylsulfonylphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid (PubChem CID 76901618) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-[5-(4-methylsulfonylphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-methylsulfonylphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid
PubChem CID76901618
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name2-[5-(4-methylsulfonylphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIInChI=1S/C16H13N3O4S/c1-24(22,23)13-4-2-11(3-5-13)14-7-9-18-19(14)15-10-12(16(20)21)6-8-17-15/h2-10H,1H3,(H,20,21)
InChIKeyHONRHPVMYYIRBL-UHFFFAOYSA-N
XLogP2.04
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylsulfonylphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-(4-methylsulfonylphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid (CID 76901618) is 2-[5-(4-methylsulfonylphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-(4-methylsulfonylphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-(4-methylsulfonylphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid is CS(=O)(=O)c1ccc(-c2ccnn2-c2cc(C(=O)O)ccn2)cc1.
What is the InChIKey of 2-[5-(4-methylsulfonylphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid?
The InChIKey is HONRHPVMYYIRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-24(22,23)13-4-2-11(3-5-13)14-7-9-18-19(14)15-10-12(16(20)21)6-8-17-15/h2-10H,1H3,(H,20,21).
What are the key properties of 2-[5-(4-methylsulfonylphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid?
2-[5-(4-methylsulfonylphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid has a molecular weight of 343.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylsulfonylphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 76901618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).