3-[4-(2-hydroxybenzoyl)-1H-pyrazol-1-yl]benzoic acid

• ChemBase ID: 42251
• Molecular Formular: C17H12N2O4
• Molecular Mass: 308.28818
• Monoisotopic Mass: 308.07970687
• SMILES: c1(cn(nc1)c1cc(C(=O)O)ccc1)C(=O)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1C(=O)c1cnn(c1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H12N2O4/c20-15-7-2-1-6-14(15)16(21)12-9-18-19(10-12)13-5-3-4-11(8-13)17(22)23/h1-10,20H,(H,22,23)
• InChIKey: IHEWBIDZCKEDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-hydroxybenzoyl)-1H-pyrazol-1-yl]benzoic acid
• IUPAC Traditional name: 3-[4-(2-hydroxybenzoyl)pyrazol-1-yl]benzoic acid
• Synonyms: 3-[4-(2-hydroxybenzoyl)-1H-pyrazol-1-yl]benzenecarboxylic acid; 3-[4-(2-Hydroxybenzoyl)-1H-pyrazol-1-yl]-benzenecarboxylic acid; 3-[4-(2-Hydroxybenzoyl)-1H-pyrazol-1-yl]benzoic acid 95%

Database IDs

• MDL Number: MFCD06659579
• PubChem SID: 162047014
• PubChem CID: 2764333

CALCULATED PROPERTIES

• Acid pKa: 3.9374497
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9515271
• LogD (pH = 7.4): 0.25211138
• Log P: 3.522435
• Molar Refractivity: 84.2323 cm^3
• Polarizability: 31.99565 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 °C; 232°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%