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

• ChemBase ID: 14949
• Molecular Formular: C9H13BrN2O2
• Molecular Mass: 261.11572
• Monoisotopic Mass: 260.01603967
• SMILES: n1(c(c(c(n1)C)Br)C)C(CC(=O)O)C
• Canonical SMILES: OC(=O)CC(n1nc(c(c1C)Br)C)C
• InChI: InChI=1S/C9H13BrN2O2/c1-5(4-8(13)14)12-7(3)9(10)6(2)11-12/h5H,4H2,1-3H3,(H,13,14)
• InChIKey: FUQXNUHEEQWCAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05239092
• PubChem SID: 160978256
• PubChem CID: 2984479

CALCULATED PROPERTIES

• Acid pKa: 3.5003035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.53557163
• LogD (pH = 7.4): -1.7900414
• Log P: 1.2278241
• Molar Refractivity: 67.5282 cm^3
• Polarizability: 21.530416 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.25

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%