3-(1H-pyrazol-1-yl)propanal

• ChemBase ID: 307050
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1n(ccc1)CCC=O
• Canonical SMILES: O=CCCn1cccn1
• InChI: InChI=1S/C6H8N2O/c9-6-2-5-8-4-1-3-7-8/h1,3-4,6H,2,5H2
• InChIKey: BERWHPCSSUZEII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)propanal
• IUPAC Traditional name: 3-(pyrazol-1-yl)propanal
• Synonyms: 3-(1H-pyrazol-1-yl)propanal

Database IDs

• CAS Number: 89532-43-4
• MDL Number: MFCD03727243

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.0426494
• LogD (pH = 7.4): -0.042516038
• Log P: -0.042514335
• Molar Refractivity: 44.82 cm^3
• Polarizability: 12.745 Å^3
• Polar Surface Area: 34.89 Å^2