3-ethyl-5-methoxy-1-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 245706
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(c(n(nc1CC)C)OC)C=O
• Canonical SMILES: O=Cc1c(CC)nn(c1OC)C
• InChI: InChI=1S/C8H12N2O2/c1-4-7-6(5-11)8(12-3)10(2)9-7/h5H,4H2,1-3H3
• InChIKey: HKBSTZGNBKPBKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144124
• PubChem SID: 164301616
• PubChem CID: 71757774

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8768718
• LogD (pH = 7.4): 0.8771307
• Log P: 0.87713397
• Molar Refractivity: 56.4803 cm^3
• Polarizability: 16.956882 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.781

Product Information

• Purity: 95%