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

• ChemBase ID: 12757
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1ccccc1n1c(cc(n1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1c1ccccc1)C(C)C
• InChI: InChI=1S/C13H14N2O2/c1-9(2)11-8-12(13(16)17)15(14-11)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,16,17)
• InChIKey: DMPWMPQUUGGLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 299165-57-4
• MDL Number: MFCD02731439
• PubChem SID: 160976064
• PubChem CID: 847162

CALCULATED PROPERTIES

• Acid pKa: 3.44843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96284366
• LogD (pH = 7.4): -0.3807298
• Log P: 3.0115407
• Molar Refractivity: 65.3463 cm^3
• Polarizability: 25.17945 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false