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

• ChemBase ID: 37896
• Molecular Formular: C7H6BrF3N2O2
• Molecular Mass: 287.0339496
• Monoisotopic Mass: 285.9564741
• SMILES: c1(nn(c(c1Br)C)CC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)Br)C(F)(F)F
• InChI: InChI=1S/C7H6BrF3N2O2/c1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h2H2,1H3,(H,14,15)
• InChIKey: DHXFUPHNMRHCSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
• Synonyms: [4-Bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid; 2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD00682551
• PubChem SID: 161001203
• PubChem CID: 1268293

CALCULATED PROPERTIES

• Acid pKa: 2.6771214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6351364
• LogD (pH = 7.4): -1.3914528
• Log P: 2.1111019
• Molar Refractivity: 59.4202 cm^3
• Polarizability: 17.941368 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.05

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%