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

• ChemBase ID: 18554
• Molecular Formular: C8H9F3N2O2
• Molecular Mass: 222.1644696
• Monoisotopic Mass: 222.0616122
• SMILES: c1(nn(c(c1)C)CCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C8H9F3N2O2/c1-5-4-6(8(9,10)11)12-13(5)3-2-7(14)15/h4H,2-3H2,1H3,(H,14,15)
• InChIKey: IQEOMEFTMGDULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419693
• PubChem SID: 160981861
• PubChem CID: 6485413

CALCULATED PROPERTIES

• Acid pKa: 3.7019634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21797957
• LogD (pH = 7.4): -1.7254969
• Log P: 1.579362
• Molar Refractivity: 56.4968 cm^3
• Polarizability: 16.454185 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.318

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%