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

• ChemBase ID: 118632
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(CC(=O)O)C
• Canonical SMILES: OC(=O)CC(n1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C11H16N2O3/c1-6(5-10(15)16)13-8(3)11(9(4)14)7(2)12-13/h6H,5H2,1-4H3,(H,15,16)
• InChIKey: UHEKEXSWYZMSDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 890597-25-8
• MDL Number: MFCD06008200
• PubChem SID: 162098089
• PubChem CID: 2984081

CALCULATED PROPERTIES

• Acid pKa: 4.077013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0474652
• LogD (pH = 7.4): -2.7122054
• Log P: 0.21750423
• Molar Refractivity: 70.3082 cm^3
• Polarizability: 22.340145 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.305

Product Information

• Purity: 95+%