4-ethoxy-1-phenyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 270202
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1c(c(cn1c1ccccc1)OCC)C(=O)O
• Canonical SMILES: CCOc1cn(nc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C12H12N2O3/c1-2-17-10-8-14(13-11(10)12(15)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,15,16)
• InChIKey: YYEVFPAAVMSXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-1-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-ethoxy-1-phenylpyrazole-3-carboxylic acid
• Synonyms: 4-ethoxy-1-phenyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11133612
• PubChem SID: 164326112
• PubChem CID: 43133861

CALCULATED PROPERTIES

• Acid pKa: 3.8149464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61386466
• LogD (pH = 7.4): -0.9538246
• Log P: 2.3016343
• Molar Refractivity: 62.5157 cm^3
• Polarizability: 24.113623 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.253

Product Information

• Purity: 95%