3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114920
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C10H8N2O3/c13-7-3-1-6(2-4-7)8-5-9(10(14)15)12-11-8/h1-5,13H,(H,11,12)(H,14,15)
• InChIKey: YAYDMJNTBGROTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(4-Hydroxyphenyl)-1H-pyrazole-5-carboxylic acid; 3-(4-Hydroxyphenyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD08282768; MFCD08731913
• PubChem SID: 162099710
• PubChem CID: 8022834

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.42038372
• LogD (pH = 7.4): -1.7983713
• Log P: 1.5845242
• Molar Refractivity: 53.6242 cm^3
• Polarizability: 21.02665 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.4916143

PROPERTIES

Physical Property

• Partition Coefficient: 1.79
• Hydrophobicity(logP): 2.03

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C10H8N2O3

DETAILS

Sigma Aldrich - CBR00586

Other Notes
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