3-(1-phenyl-1H-pyrazol-4-yl)propanoic acid

• ChemBase ID: 251359
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1(ncc(c1)CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C12H12N2O2/c15-12(16)7-6-10-8-13-14(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,15,16)
• InChIKey: NBHCOIXHQRCPQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-phenyl-1H-pyrazol-4-yl)propanoic acid
• IUPAC Traditional name: 3-(1-phenylpyrazol-4-yl)propanoic acid
• Synonyms: 3-(1-phenyl-1H-pyrazol-4-yl)propanoic acid

Database IDs

• CAS Number: 100142-73-2
• MDL Number: MFCD02181745
• PubChem SID: 164307269
• PubChem CID: 7131733

CALCULATED PROPERTIES

• Acid pKa: 4.2582607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87588316
• LogD (pH = 7.4): -0.85287386
• Log P: 2.1413813
• Molar Refractivity: 60.3283 cm^3
• Polarizability: 23.435324 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.727

Product Information

• Purity: 95%