2-(3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid

• ChemBase ID: 16690
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1(C(C(=O)O)CC)nc(cc1C)C
• Canonical SMILES: CCC(n1nc(cc1C)C)C(=O)O
• InChI: InChI=1S/C9H14N2O2/c1-4-8(9(12)13)11-7(3)5-6(2)10-11/h5,8H,4H2,1-3H3,(H,12,13)
• InChIKey: CONQUOLOKOQXAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)butanoic acid
• Synonyms: 2-(3,5-Dimethyl-pyrazol-1-yl)-butyric acid

Database IDs

• MDL Number: MFCD04967805
• PubChem SID: 160979997
• PubChem CID: 5230535

CALCULATED PROPERTIES

• Acid pKa: 4.1592126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23030408
• LogD (pH = 7.4): -1.8671552
• Log P: 0.869529
• Molar Refractivity: 59.8051 cm^3
• Polarizability: 18.569244 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