5-(3-hydroxyphenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 76527
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: [nH]1c(cc(n1)C(=O)O)c1cccc(c1)O
• Canonical SMILES: Oc1cccc(c1)c1[nH]nc(c1)C(=O)O
• InChI: InChI=1S/C10H8N2O3/c13-7-3-1-2-6(4-7)8-5-9(10(14)15)12-11-8/h1-5,13H,(H,11,12)(H,14,15)
• InChIKey: KOWRVFWZCLHEIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-hydroxyphenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(3-hydroxyphenyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 3-Carboxy-5-(3-hydroxyphenyl)-1H-pyrazole; 3-(3-Carboxy-1H-pyrazol-5-yl)phenol; 5-(3-Hydroxyphenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 690631-98-2
• MDL Number: MFCD05664420
• PubChem SID: 162041431
• PubChem CID: 2794658

CALCULATED PROPERTIES

• Acid pKa: 3.1669636
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.72493196
• LogD (pH = 7.4): -1.8688899
• Log P: 1.5845242
• Molar Refractivity: 53.6242 cm^3
• Polarizability: 21.026543 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 287-288°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%