1-(difluoromethyl)-1H-pyrazole-3-carbaldehyde

• ChemBase ID: 246964
• Molecular Formular: C5H4F2N2O
• Molecular Mass: 146.0948664
• Monoisotopic Mass: 146.0291692
• SMILES: n1(nc(cc1)C=O)C(F)F
• Canonical SMILES: O=Cc1ccn(n1)C(F)F
• InChI: InChI=1S/C5H4F2N2O/c6-5(7)9-2-1-4(3-10)8-9/h1-3,5H
• InChIKey: ATWIFXNYFADQFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)-1H-pyrazole-3-carbaldehyde
• IUPAC Traditional name: 1-(difluoromethyl)pyrazole-3-carbaldehyde
• Synonyms: 1-(difluoromethyl)-1H-pyrazole-3-carbaldehyde

Database IDs

• PubChem SID: 164302874
• PubChem CID: 71758119

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7149091
• LogD (pH = 7.4): 1.7149096
• Log P: 1.7149096
• Molar Refractivity: 41.1691 cm^3
• Polarizability: 10.660758 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.293

Product Information

• Purity: 95%