1,3-dimethyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 267560
• Molecular Formular: C8H9F3N2O2
• Molecular Mass: 222.1644696
• Monoisotopic Mass: 222.0616122
• SMILES: c1(c(c(nn1C)C)C=O)OCC(F)(F)F
• Canonical SMILES: O=Cc1c(C)nn(c1OCC(F)(F)F)C
• InChI: InChI=1S/C8H9F3N2O2/c1-5-6(3-14)7(13(2)12-5)15-4-8(9,10)11/h3H,4H2,1-2H3
• InChIKey: IDUSRUSDBWEITC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde
• Synonyms: 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD11191307
• PubChem SID: 164323470
• PubChem CID: 14998085

CALCULATED PROPERTIES

• Acid pKa: 19.828997
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1313958
• LogD (pH = 7.4): 1.1316906
• Log P: 1.1316943
• Molar Refractivity: 57.3035 cm^3
• Polarizability: 16.586971 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.045

Product Information

• Purity: 95%