1-ethyl-1H-pyrazole-5-carbaldehyde

• ChemBase ID: 71837
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1(nccc1C=O)CC
• Canonical SMILES: O=Cc1ccnn1CC
• InChI: InChI=1S/C6H8N2O/c1-2-8-6(5-9)3-4-7-8/h3-5H,2H2,1H3
• InChIKey: SKUJVOCRQZNYEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-pyrazole-5-carbaldehyde
• IUPAC Traditional name: 2-ethylpyrazole-3-carbaldehyde
• Synonyms: 1-Ethyl-1H-pyrazole-5-carbaldehyde

Database IDs

• CAS Number: 902837-62-1
• MDL Number: MFCD03130036
• PubChem SID: 162037198
• PubChem CID: 7009534

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.39040276
• LogD (pH = 7.4): 0.3904171
• Log P: 0.3904173
• Molar Refractivity: 46.1715 cm^3
• Polarizability: 12.656189 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.526

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%; 98%