4,4,4-trifluoro-3-(trimethyl-1H-pyrazol-4-yl)butanoic acid

• ChemBase ID: 282905
• Molecular Formular: C10H13F3N2O2
• Molecular Mass: 250.2176296
• Monoisotopic Mass: 250.09291233
• SMILES: c1(c(nn(c1C)C)C)C(C(F)(F)F)CC(=O)O
• Canonical SMILES: OC(=O)CC(C(F)(F)F)c1c(C)nn(c1C)C
• InChI: InChI=1S/C10H13F3N2O2/c1-5-9(6(2)15(3)14-5)7(4-8(16)17)10(11,12)13/h7H,4H2,1-3H3,(H,16,17)
• InChIKey: BHMTWQDZLMOZGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-(trimethyl-1H-pyrazol-4-yl)butanoic acid
• IUPAC Traditional name: 4,4,4-trifluoro-3-(trimethylpyrazol-4-yl)butanoic acid
• Synonyms: 4,4,4-trifluoro-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)butanoic acid

Database IDs

• MDL Number: MFCD18542563
• PubChem SID: 180668436
• PubChem CID: 63154984

CALCULATED PROPERTIES

• Acid pKa: 4.1617937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.02644728
• LogD (pH = 7.4): -1.7131428
• Log P: 1.0660373
• Molar Refractivity: 66.0177 cm^3
• Polarizability: 19.874655 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.829

Product Information

• Purity: 95%