3,5-diethyl-1-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 243246
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: c1(c(n(nc1CC)C)CC)C=O
• Canonical SMILES: CCc1nn(c(c1C=O)CC)C
• InChI: InChI=1S/C9H14N2O/c1-4-8-7(6-12)9(5-2)11(3)10-8/h6H,4-5H2,1-3H3
• InChIKey: AESWCQFHUDAVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl-1-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3,5-diethyl-1-methylpyrazole-4-carbaldehyde
• Synonyms: 3,5-diethyl-1-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD21090697
• PubChem SID: 164299156
• PubChem CID: 54775514

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6670862
• LogD (pH = 7.4): 1.6675915
• Log P: 1.667598
• Molar Refractivity: 60.4375 cm^3
• Polarizability: 18.006674 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.593

Product Information

• Purity: 95%