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

• ChemBase ID: 14951
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1(nc(cc1C)C)C(CC(=O)O)C
• Canonical SMILES: CC(n1nc(cc1C)C)CC(=O)O
• InChI: InChI=1S/C9H14N2O2/c1-6-4-7(2)11(10-6)8(3)5-9(12)13/h4,8H,5H2,1-3H3,(H,12,13)
• InChIKey: GYVAKPNKPFFABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)butanoic acid
• Synonyms: 3-(3,5-Dimethyl-pyrazol-1-yl)-butyric acid; 3-(3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD02656608
• PubChem SID: 160978258
• PubChem CID: 3159017

CALCULATED PROPERTIES

• Acid pKa: 4.4158154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35291472
• LogD (pH = 7.4): -2.0877175
• Log P: 0.57403797
• Molar Refractivity: 59.9054 cm^3
• Polarizability: 18.56969 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.851

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%