3-tert-butyl-1-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 246007
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: c1(c(nn(c1)C)C(C)(C)C)C=O
• Canonical SMILES: O=Cc1cn(nc1C(C)(C)C)C
• InChI: InChI=1S/C9H14N2O/c1-9(2,3)8-7(6-12)5-11(4)10-8/h5-6H,1-4H3
• InChIKey: IHTGHZQFXRJZBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11180144
• PubChem SID: 164301917
• PubChem CID: 43141282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.044407
• LogD (pH = 7.4): 2.0445135
• Log P: 2.044515
• Molar Refractivity: 59.8393 cm^3
• Polarizability: 18.083889 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 1.593

Product Information

• Purity: 95%