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

• ChemBase ID: 245798
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1(c(nn(c1)C)CC)C=O
• Canonical SMILES: CCc1nn(cc1C=O)C
• InChI: InChI=1S/C7H10N2O/c1-3-7-6(5-10)4-9(2)8-7/h4-5H,3H2,1-2H3
• InChIKey: DBEPQQVNUCSVCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08700634
• PubChem SID: 164301708
• PubChem CID: 23005658

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9453394
• LogD (pH = 7.4): 0.94551206
• Log P: 0.94551426
• Molar Refractivity: 50.7638 cm^3
• Polarizability: 14.410704 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

Product Information

• Purity: 95%