2-[4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]propanoic acid

• ChemBase ID: 24922
• Molecular Formular: C8H9BrF2N2O2
• Molecular Mass: 283.0700664
• Monoisotopic Mass: 281.98154598
• SMILES: n1(nc(c(c1C)Br)C(F)F)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1nc(c(c1C)Br)C(F)F)C
• InChI: InChI=1S/C8H9BrF2N2O2/c1-3-5(9)6(7(10)11)12-13(3)4(2)8(14)15/h4,7H,1-2H3,(H,14,15)
• InChIKey: VUAUDUXAVGRFTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]propanoic acid
• IUPAC Traditional name: 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoic acid
• Synonyms: 2-[4-Bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]propanoic acid

Database IDs

• MDL Number: MFCD03419701
• PubChem SID: 160988229
• PubChem CID: 17024748

CALCULATED PROPERTIES

• Acid pKa: 2.9138763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5798503
• LogD (pH = 7.4): -1.5219387
• Log P: 1.9622115
• Molar Refractivity: 63.0427 cm^3
• Polarizability: 19.675587 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.59

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%