3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoic acid

• ChemBase ID: 243251
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(c([nH]nc1C)C)C(CC(=O)O)C
• Canonical SMILES: OC(=O)CC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C9H14N2O2/c1-5(4-8(12)13)9-6(2)10-11-7(9)3/h5H,4H2,1-3H3,(H,10,11)(H,12,13)
• InChIKey: LIQQUKTZYMHVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoic acid
• IUPAC Traditional name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoic acid
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoic acid

Database IDs

• MDL Number: MFCD22578628
• PubChem SID: 164299161
• PubChem CID: 71695343

CALCULATED PROPERTIES

• Acid pKa: 4.426738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24255054
• LogD (pH = 7.4): -1.9757521
• Log P: 0.67127085
• Molar Refractivity: 49.9438 cm^3
• Polarizability: 18.568295 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 0.609

Product Information

• Purity: 95%