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

• ChemBase ID: 17285
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(c2cc([nH]n2)C(=O)O)c(cccc1)OCC
• Canonical SMILES: CCOc1ccccc1c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C12H12N2O3/c1-2-17-11-6-4-3-5-8(11)9-7-10(12(15)16)14-13-9/h3-7H,2H2,1H3,(H,13,14)(H,15,16)
• InChIKey: AEWKKBWNUCOEAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethoxyphenyl)-1H-pyrazole-3-carboxylic acid; 3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(2-ethoxyphenyl)-1H-pyrazole-3-carboxylic acid; 5-(2-ethoxyphenyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(2-Ethoxyphenyl)-1H-pyrazole-5-carboxylic acid; 5-(2-ethoxyphenyl)-1H-pyrazole-3-carboxylic acid; 5-(2-Ethoxy-phenyl)-2H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 890621-20-2
• MDL Number: MFCD03030194
• PubChem SID: 160980592
• PubChem CID: 3159738

CALCULATED PROPERTIES

• Acid pKa: 3.1650703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22363883
• LogD (pH = 7.4): -1.3642721
• Log P: 2.0872262
• Molar Refractivity: 62.8551 cm^3
• Polarizability: 24.77822 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Partition Coefficient: 2.393
• Hydrophobicity(logP): 2.563

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%