1-ethenyl-3-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 16460
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: c1(c(nn(c1)C=C)C)C=O
• Canonical SMILES: O=Cc1cn(nc1C)C=C
• InChI: InChI=1S/C7H8N2O/c1-3-9-4-7(5-10)6(2)8-9/h3-5H,1H2,2H3
• InChIKey: MGWNBNOCZFGASD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-3-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-ethenyl-3-methylpyrazole-4-carbaldehyde
• Synonyms: 3-Methyl-1-vinyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 120841-95-4
• MDL Number: MFCD03167206
• PubChem SID: 160979767
• PubChem CID: 1114621

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7495506
• LogD (pH = 7.4): 0.7496515
• Log P: 0.7496528
• Molar Refractivity: 49.8291 cm^3
• Polarizability: 14.316517 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false