3-(trimethyl-1H-pyrazol-1-yl)butanoic acid

• ChemBase ID: 18985
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: n1(nc(c(c1C)C)C)C(CC(=O)O)C
• Canonical SMILES: OC(=O)CC(n1nc(c(c1C)C)C)C
• InChI: InChI=1S/C10H16N2O2/c1-6(5-10(13)14)12-9(4)7(2)8(3)11-12/h6H,5H2,1-4H3,(H,13,14)
• InChIKey: OZPVUHXYZAMXDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trimethyl-1H-pyrazol-1-yl)butanoic acid
• IUPAC Traditional name: 3-(trimethylpyrazol-1-yl)butanoic acid
• Synonyms: 3-(3,4,5-Trimethyl-pyrazol-1-yl)-butyric acid

Database IDs

• MDL Number: MFCD06011103
• PubChem SID: 160982292
• PubChem CID: 3160220

CALCULATED PROPERTIES

• Acid pKa: 4.5020304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2744138
• LogD (pH = 7.4): -1.481717
• Log P: 1.1443121
• Molar Refractivity: 64.9466 cm^3
• Polarizability: 20.326637 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