4-[5-(methanesulfonamido)-3-oxo-1H-pyrazol-2-yl]benzoic acid

C11H11N3O5S — CID 23545134

IUPAC4-[5-(methanesulfonamido)-3-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESCS(=O)(=O)Nc1cc(=O)n(-c2ccc(C(=O)O)cc2)[nH]1
InChIInChI=1S/C11H11N3O5S/c1-20(18,19)13-9-6-10(15)14(12-9)8-4-2-7(3-5-8)11(16)17/h2-6,12-13H,1H3,(H,16,17)
InChIKeyTWRPXZWDBLVAGX-UHFFFAOYSA-N
MW297.29 g/mol
LogP0.24
Rot. Bonds4

About 4-[5-(methanesulfonamido)-3-oxo-1H-pyrazol-2-yl]benzoic acid

4-[5-(methanesulfonamido)-3-oxo-1H-pyrazol-2-yl]benzoic acid (PubChem CID 23545134) has the molecular formula C11H11N3O5S and a molecular weight of 297.29 g/mol. Its IUPAC name is 4-[5-(methanesulfonamido)-3-oxo-1H-pyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(methanesulfonamido)-3-oxo-1H-pyrazol-2-yl]benzoic acid
PubChem CID23545134
Molecular FormulaC11H11N3O5S
Molecular Weight297.29 g/mol
Exact Mass297.04
IUPAC Name4-[5-(methanesulfonamido)-3-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESCS(=O)(=O)Nc1cc(=O)n(-c2ccc(C(=O)O)cc2)[nH]1
InChIInChI=1S/C11H11N3O5S/c1-20(18,19)13-9-6-10(15)14(12-9)8-4-2-7(3-5-8)11(16)17/h2-6,12-13H,1H3,(H,16,17)
InChIKeyTWRPXZWDBLVAGX-UHFFFAOYSA-N
XLogP0.24
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(methanesulfonamido)-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(methanesulfonamido)-3-oxo-1H-pyrazol-2-yl]benzoic acid (CID 23545134) is 4-[5-(methanesulfonamido)-3-oxo-1H-pyrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(methanesulfonamido)-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(methanesulfonamido)-3-oxo-1H-pyrazol-2-yl]benzoic acid is CS(=O)(=O)Nc1cc(=O)n(-c2ccc(C(=O)O)cc2)[nH]1.
What is the InChIKey of 4-[5-(methanesulfonamido)-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The InChIKey is TWRPXZWDBLVAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5S/c1-20(18,19)13-9-6-10(15)14(12-9)8-4-2-7(3-5-8)11(16)17/h2-6,12-13H,1H3,(H,16,17).
What are the key properties of 4-[5-(methanesulfonamido)-3-oxo-1H-pyrazol-2-yl]benzoic acid?
4-[5-(methanesulfonamido)-3-oxo-1H-pyrazol-2-yl]benzoic acid has a molecular weight of 297.29 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(methanesulfonamido)-3-oxo-1H-pyrazol-2-yl]benzoic acid is sourced from PubChem (CID 23545134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).