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

• ChemBase ID: 17284
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(c2ccc(cc2)OCC)cc([nH]n1)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1)c1cc([nH]n1)C(=O)O
• InChI: InChI=1S/C12H12N2O3/c1-2-17-9-5-3-8(4-6-9)10-7-11(12(15)16)14-13-10/h3-7H,2H2,1H3,(H,13,14)(H,15,16)
• InChIKey: PCCOHUMOXQWQTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid; 5-(4-ethoxyphenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(4-ethoxyphenyl)-2H-pyrazole-3-carboxylic acid; 5-(4-ethoxyphenyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 3-(4-Ethoxyphenyl)-1H-pyrazole-5-carboxylic acid; 5-(4-Ethoxy-phenyl)-2H-pyrazole-3-carboxylic acid; 5-(4-ethoxyphenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 890591-56-7
• MDL Number: MFCD03030170
• PubChem SID: 160980591
• PubChem CID: 3159737

CALCULATED PROPERTIES

• Acid pKa: 3.167391
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22199017
• LogD (pH = 7.4): -1.3639976
• Log P: 2.0872262
• Molar Refractivity: 62.8551 cm^3
• Polarizability: 24.771355 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.395
• Hydrophobicity(logP): 3.123

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%