1-[(2,2,2-trifluoroethoxy)methyl]-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283748
• Molecular Formular: C7H7F3N2O3
• Molecular Mass: 224.1372896
• Monoisotopic Mass: 224.04087675
• SMILES: c1(nn(cc1)COCC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccn(n1)COCC(F)(F)F
• InChI: InChI=1S/C7H7F3N2O3/c8-7(9,10)3-15-4-12-2-1-5(11-12)6(13)14/h1-2H,3-4H2,(H,13,14)
• InChIKey: WLZRRVFBRBZUFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2,2-trifluoroethoxy)methyl]-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-[(2,2,2-trifluoroethoxy)methyl]pyrazole-3-carboxylic acid
• Synonyms: 1-[(2,2,2-trifluoroethoxy)methyl]-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09701740
• PubChem SID: 180669279
• PubChem CID: 25247773

CALCULATED PROPERTIES

• Acid pKa: 3.1683702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84469277
• LogD (pH = 7.4): -1.9881705
• Log P: 1.4627608
• Molar Refractivity: 53.1487 cm^3
• Polarizability: 15.569185 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.766

Product Information

• Purity: 95%