5-ethyl-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 255125
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(c(n(nc1)c1ccccc1)CC)C(=O)O
• Canonical SMILES: CCc1c(cnn1c1ccccc1)C(=O)O
• InChI: InChI=1S/C12H12N2O2/c1-2-11-10(12(15)16)8-13-14(11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,15,16)
• InChIKey: VFLMYSWXEOLIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-ethyl-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 5-ethyl-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09971441
• PubChem SID: 164311035
• PubChem CID: 8078883

CALCULATED PROPERTIES

• Acid pKa: 3.2463577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19245055
• LogD (pH = 7.4): -1.0007178
• Log P: 2.438731
• Molar Refractivity: 61.3496 cm^3
• Polarizability: 23.338509 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.24

Product Information

• Purity: 95%