1-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 283470
• Molecular Formular: C7H7F3N2O2
• Molecular Mass: 208.1378896
• Monoisotopic Mass: 208.04596213
• SMILES: c1(n(ncc1)CCC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccnn1CCC(F)(F)F
• InChI: InChI=1S/C7H7F3N2O2/c8-7(9,10)2-4-12-5(6(13)14)1-3-11-12/h1,3H,2,4H2,(H,13,14)
• InChIKey: LQTIZFMDLWJRNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD18262332
• PubChem SID: 180669001
• PubChem CID: 50896725

CALCULATED PROPERTIES

• Acid pKa: 3.2836378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4350268
• LogD (pH = 7.4): -2.707689
• Log P: 0.7711691
• Molar Refractivity: 51.997 cm^3
• Polarizability: 14.688262 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.033

Product Information

• Purity: 95%