3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114919
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)O
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C10H8N2O3/c13-9-4-2-1-3-6(9)7-5-8(10(14)15)12-11-7/h1-5,13H,(H,11,12)(H,14,15)
• InChIKey: VTXQMHBETSEFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid; 5-(2-hydroxyphenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxylic acid; 5-(2-hydroxyphenyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 3-(2-Hydroxyphenyl)-1H-pyrazole-5-carboxylic acid; 5-(2-hydroxyphenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08282767; MFCD08733535
• PubChem SID: 162100380
• PubChem CID: 16394804

CALCULATED PROPERTIES

• Acid pKa: 3.1651046
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.42123547
• LogD (pH = 7.4): -1.8036345
• Log P: 1.5845242
• Molar Refractivity: 53.6242 cm^3
• Polarizability: 21.033905 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.788
• Hydrophobicity(logP): 1.53

Product Information

• Purity: 95%; 95+%