1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 288317
• Molecular Formular: C6H5F3N2O
• Molecular Mass: 178.1119096
• Monoisotopic Mass: 178.03539745
• SMILES: O=Cc1cn(C)nc1C(F)(F)F
• Canonical SMILES: O=Cc1cn(nc1C(F)(F)F)C
• InChI: InChI=1S/C6H5F3N2O/c1-11-2-4(3-12)5(10-11)6(7,8)9/h2-3H,1H3
• InChIKey: QNEXGLZIJJETOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
• Synonyms: 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 128225-66-1
• PubChem SID: 180673848
• PubChem CID: 53302071

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3773068
• LogD (pH = 7.4): 1.377307
• Log P: 1.377307
• Molar Refractivity: 47.1471 cm^3
• Polarizability: 12.326243 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%