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

• ChemBase ID: 31349
• Molecular Formular: C7H7F3N2O2
• Molecular Mass: 208.1378896
• Monoisotopic Mass: 208.04596213
• SMILES: c1(nn(cc1)CCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CCn1ccc(n1)C(F)(F)F
• InChI: InChI=1S/C7H7F3N2O2/c8-7(9,10)5-1-3-12(11-5)4-2-6(13)14/h1,3H,2,4H2,(H,13,14)
• InChIKey: ZTWFJHAQKMQGDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969242
• PubChem SID: 160994656
• PubChem CID: 19576809

CALCULATED PROPERTIES

• Acid pKa: 3.5121698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6004024
• LogD (pH = 7.4): -1.991987
• Log P: 1.3798007
• Molar Refractivity: 51.3471 cm^3
• Polarizability: 14.7589245 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.049

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%