3-[4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase ID: 283791
• Molecular Formular: C7H6BrF3N2O2
• Molecular Mass: 287.0339496
• Monoisotopic Mass: 285.9564741
• SMILES: c1(c(cn(n1)CCC(=O)O)Br)C(F)(F)F
• Canonical SMILES: OC(=O)CCn1cc(c(n1)C(F)(F)F)Br
• InChI: InChI=1S/C7H6BrF3N2O2/c8-4-3-13(2-1-5(14)15)12-6(4)7(9,10)11/h3H,1-2H2,(H,14,15)
• InChIKey: AORMTPZTDCLQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
• Synonyms: 3-[4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid

Database IDs

• MDL Number: MFCD04969244
• PubChem SID: 180669322
• PubChem CID: 19576774

CALCULATED PROPERTIES

• Acid pKa: 2.972075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33951753
• LogD (pH = 7.4): -1.3292747
• Log P: 2.1485534
• Molar Refractivity: 58.9699 cm^3
• Polarizability: 18.002956 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.924

Product Information

• Purity: 95%