5-ethoxy-3-methyl-1-(2-methylpropyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 252454
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: n1(c(c(c(n1)C)C=O)OCC)CC(C)C
• Canonical SMILES: CCOc1n(CC(C)C)nc(c1C=O)C
• InChI: InChI=1S/C11H18N2O2/c1-5-15-11-10(7-14)9(4)12-13(11)6-8(2)3/h7-8H,5-6H2,1-4H3
• InChIKey: NVZFJIYEHGFPCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-3-methyl-1-(2-methylpropyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-ethoxy-3-methyl-1-(2-methylpropyl)pyrazole-4-carbaldehyde
• Synonyms: 5-ethoxy-1-isobutyl-3-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD08444328
• PubChem SID: 164308364
• PubChem CID: 16227224

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7774103
• LogD (pH = 7.4): 1.7777056
• Log P: 1.7777092
• Molar Refractivity: 70.3462 cm^3
• Polarizability: 22.457226 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.371

Product Information

• Purity: 95%