1-ethenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 308258
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: n1n(cc(c1)C=O)C=C
• Canonical SMILES: O=Cc1cnn(c1)C=C
• InChI: InChI=1S/C6H6N2O/c1-2-8-4-6(5-9)3-7-8/h2-5H,1H2
• InChIKey: PRSLZFDVLMBABM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-ethenylpyrazole-4-carbaldehyde
• Synonyms: 1-vinyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 864723-38-6
• MDL Number: MFCD12198430

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.6182825
• Log P: 0.6182826
• Molar Refractivity: 45.2376 cm^3
• Polarizability: 12.55821 Å^3
• Polar Surface Area: 34.89 Å^2
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6182722