1-(4-butylphenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 307697
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: n1(ncc(c1)C=O)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1ncc(c1)C=O
• InChI: InChI=1S/C14H16N2O/c1-2-3-4-12-5-7-14(8-6-12)16-10-13(11-17)9-15-16/h5-11H,2-4H2,1H3
• InChIKey: YWQVXGIBKUUUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-butylphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(4-butylphenyl)pyrazole-4-carbaldehyde
• Synonyms: 1-(4-butylphenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 1015845-98-3
• MDL Number: MFCD08691650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6186852
• LogD (pH = 7.4): 3.6186938
• Log P: 3.618694
• Molar Refractivity: 69.8479 cm^3
• Polarizability: 26.607418 Å^3
• Polar Surface Area: 34.89 Å^2