2-[4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase ID: 274874
• Molecular Formular: C7H6BrF3N2O2
• Molecular Mass: 287.0339496
• Monoisotopic Mass: 285.9564741
• SMILES: n1(nc(c(c1)Br)C(F)(F)F)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1cc(c(n1)C(F)(F)F)Br)C
• InChI: InChI=1S/C7H6BrF3N2O2/c1-3(6(14)15)13-2-4(8)5(12-13)7(9,10)11/h2-3H,1H3,(H,14,15)
• InChIKey: WMDRISUKVUGAEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC Traditional name: 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
• Synonyms: 2-[4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid

Database IDs

• MDL Number: MFCD04969238
• PubChem SID: 164330784
• PubChem CID: 19620190

CALCULATED PROPERTIES

• Acid pKa: 2.6177616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3144522
• LogD (pH = 7.4): -1.0255693
• Log P: 2.480305
• Molar Refractivity: 58.7644 cm^3
• Polarizability: 18.002459 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.09

Product Information

• Purity: 95%