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

• ChemBase ID: 278231
• Molecular Formular: C8H8BrF3N2O2
• Molecular Mass: 301.0605296
• Monoisotopic Mass: 299.97212417
• SMILES: c1(nn(c(c1Br)C)CCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CCn1nc(c(c1C)Br)C(F)(F)F
• InChI: InChI=1S/C8H8BrF3N2O2/c1-4-6(9)7(8(10,11)12)13-14(4)3-2-5(15)16/h2-3H2,1H3,(H,15,16)
• InChIKey: WAWUNNWVIAVOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419695
• PubChem SID: 164334141
• PubChem CID: 7018486

CALCULATED PROPERTIES

• Acid pKa: 3.1462505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.020240275
• LogD (pH = 7.4): -1.1063571
• Log P: 2.3481147
• Molar Refractivity: 64.1196 cm^3
• Polarizability: 19.675186 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.193

Product Information

• Purity: 95%