1-ethyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 16706
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1n(cc(c1)C=O)CC
• Canonical SMILES: CCn1cc(cn1)C=O
• InChI: InChI=1S/C6H8N2O/c1-2-8-4-6(5-9)3-7-8/h3-5H,2H2,1H3
• InChIKey: UMSDESWKSPAALM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-ethylpyrazole-4-carbaldehyde
• Synonyms: 1-Ethyl-1H-pyrazole-4-carbaldehyde; 1-Ethyl-4-formyl-1H-pyrazole; 1-Ethyl-1H-pyrazole-4-carboxaldehyde

Database IDs

• CAS Number: 304903-10-4
• MDL Number: MFCD02090888
• PubChem SID: 160980013
• PubChem CID: 2758900

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.47039536
• LogD (pH = 7.4): 0.47041592
• Log P: 0.47041616
• Molar Refractivity: 46.294 cm^3
• Polarizability: 12.654715 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: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%