1-phenyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 121325
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1n(c(cc1C(=O)O)C(C)C)c1ccccc1
• Canonical SMILES: CC(c1cc(nn1c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C13H14N2O2/c1-9(2)12-8-11(13(16)17)14-15(12)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,16,17)
• InChIKey: GNHJJSFGHMQPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-1-phenylpyrazole-3-carboxylic acid
• Synonyms: 1-phenyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid; 5-isopropyl-1-phenyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08443788
• PubChem SID: 162215678
• PubChem CID: 14135246

CALCULATED PROPERTIES

• Acid pKa: 3.1664238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8798231
• LogD (pH = 7.4): -0.26177856
• Log P: 3.1895542
• Molar Refractivity: 65.4492 cm^3
• Polarizability: 25.184618 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 3.397

Product Information

• Purity: 95%