3-[4-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase ID: 283720
• Molecular Formular: C7H6ClF3N2O2
• Molecular Mass: 242.5829496
• Monoisotopic Mass: 242.00698978
• SMILES: c1(c(cn(n1)CCC(=O)O)Cl)C(F)(F)F
• Canonical SMILES: OC(=O)CCn1cc(c(n1)C(F)(F)F)Cl
• InChI: InChI=1S/C7H6ClF3N2O2/c8-4-3-13(2-1-5(14)15)12-6(4)7(9,10)11/h3H,1-2H2,(H,14,15)
• InChIKey: OFWQREWWEXRWKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969243
• PubChem SID: 180669251
• PubChem CID: 19620193

CALCULATED PROPERTIES

• Acid pKa: 3.1493726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3409096
• LogD (pH = 7.4): -1.4700947
• Log P: 1.9838454
• Molar Refractivity: 56.1519 cm^3
• Polarizability: 16.813345 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.574

Product Information

• Purity: 95%