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

• ChemBase ID: 17574
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: n1(cc(c(n1)C)C=O)CCCC
• Canonical SMILES: CCCCn1cc(c(n1)C)C=O
• InChI: InChI=1S/C9H14N2O/c1-3-4-5-11-6-9(7-12)8(2)10-11/h6-7H,3-5H2,1-2H3
• InChIKey: LLKWRJLYBFSPEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06805436
• PubChem SID: 160980881
• PubChem CID: 3131815

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5686703
• LogD (pH = 7.4): 1.5688748
• Log P: 1.5688775
• Molar Refractivity: 60.0105 cm^3
• Polarizability: 18.084726 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false