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

• ChemBase ID: 278230
• Molecular Formular: C8H8BrF3N2O2
• Molecular Mass: 301.0605296
• Monoisotopic Mass: 299.97212417
• SMILES: n1(nc(c(c1C)Br)C(F)(F)F)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1nc(c(c1C)Br)C(F)(F)F)C
• InChI: InChI=1S/C8H8BrF3N2O2/c1-3-5(9)6(8(10,11)12)13-14(3)4(2)7(15)16/h4H,1-2H3,(H,15,16)
• InChIKey: DJOJMQVILNQNNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419689
• PubChem SID: 164334140
• PubChem CID: 17024731

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 2.7922466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.031783357
• LogD (pH = 7.4): -0.8148222
• Log P: 2.679866
• Molar Refractivity: 63.9141 cm^3
• Polarizability: 19.674698 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.359

Product Information

• Purity: 95%