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

• ChemBase ID: 283768
• Molecular Formular: C8H8BrF3N2O2
• Molecular Mass: 301.0605296
• Monoisotopic Mass: 299.97212417
• SMILES: n1(nc(c(c1)Br)C(F)(F)F)C(C(=O)O)CC
• Canonical SMILES: CCC(n1cc(c(n1)C(F)(F)F)Br)C(=O)O
• InChI: InChI=1S/C8H8BrF3N2O2/c1-2-5(7(15)16)14-3-4(9)6(13-14)8(10,11)12/h3,5H,2H2,1H3,(H,15,16)
• InChIKey: IOZRYBVEBFELCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04970065
• PubChem SID: 180669299
• PubChem CID: 19576792

CALCULATED PROPERTIES

• Acid pKa: 2.7760801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34108555
• LogD (pH = 7.4): -0.49305642
• Log P: 3.0028272
• Molar Refractivity: 63.2884 cm^3
• Polarizability: 19.737026 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.619

Product Information

• Purity: 95%