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

• ChemBase ID: 23931
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1(c(nn(c1)CC)C)C=O
• Canonical SMILES: O=Cc1cn(nc1C)CC
• InChI: InChI=1S/C7H10N2O/c1-3-9-4-7(5-10)6(2)8-9/h4-5H,3H2,1-2H3
• InChIKey: KHIVHAYYUUFWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-ethyl-3-methylpyrazole-4-carbaldehyde
• Synonyms: 1-Ethyl-3-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 676348-38-2
• MDL Number: MFCD02056541
• PubChem SID: 160987238
• PubChem CID: 573203

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.60157794
• LogD (pH = 7.4): 0.6017837
• Log P: 0.6017863
• Molar Refractivity: 50.8855 cm^3
• Polarizability: 14.410876 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.795

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%