2-(1H-pyrazole-3-amido)benzoic acid

• ChemBase ID: 76721
• Molecular Formular: C11H9N3O3
• Molecular Mass: 231.20746
• Monoisotopic Mass: 231.06439116
• SMILES: n1c(cc[nH]1)C(=O)Nc1c(cccc1)C(=O)O
• Canonical SMILES: O=C(c1cc[nH]n1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C11H9N3O3/c15-10(9-5-6-12-14-9)13-8-4-2-1-3-7(8)11(16)17/h1-6H,(H,12,14)(H,13,15)(H,16,17)
• InChIKey: HLSFGRIYROGCTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazole-3-amido)benzoic acid
• IUPAC Traditional name: 2-(1H-pyrazole-3-amido)benzoic acid
• Synonyms: 2-(1H-pyrazole-3-amido)benzoic acid; 2-[(1H-Pyrazol-3-ylcarbonyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD00600615
• PubChem SID: 162041624
• PubChem CID: 577040

CALCULATED PROPERTIES

• Acid pKa: 3.5474372
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.11663444
• LogD (pH = 7.4): -1.2982776
• Log P: 2.062748
• Molar Refractivity: 62.1631 cm^3
• Polarizability: 22.15405 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.093

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%