1-ethyl-1H-pyrazole-3-carbaldehyde

• ChemBase ID: 283458
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1n(ccc1C=O)CC
• Canonical SMILES: O=Cc1ccn(n1)CC
• InChI: InChI=1S/C6H8N2O/c1-2-8-4-3-6(5-9)7-8/h3-5H,2H2,1H3
• InChIKey: ZARQNKUDEQVTTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 942319-16-6
• MDL Number: MFCD03419802
• PubChem SID: 180668989
• PubChem CID: 7019415

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1449573
• LogD (pH = 7.4): 1.1449592
• Log P: 1.1449593
• Molar Refractivity: 45.9088 cm^3
• Polarizability: 12.658825 Å^3
• Polar Surface Area: 34.89 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.526

Product Information

• Purity: 95%