1-phenyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 261305
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(c(nn(c1)c1ccccc1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1nn(cc1C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C13H14N2O2/c1-9(2)12-11(13(16)17)8-15(14-12)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,16,17)
• InChIKey: AVKAZVYDPUIIAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-isopropyl-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 1-phenyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11180204
• PubChem SID: 164317215
• PubChem CID: 43141369

CALCULATED PROPERTIES

• Acid pKa: 3.218322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8057503
• LogD (pH = 7.4): -0.35545808
• Log P: 3.0915396
• Molar Refractivity: 65.4688 cm^3
• Polarizability: 25.178062 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.297

Product Information

• Purity: 95%