3-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 35889
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OCCCC)C=O
• Canonical SMILES: CCCCOc1ccc(cc1)c1n[nH]cc1C=O
• InChI: InChI=1S/C14H16N2O2/c1-2-3-8-18-13-6-4-11(5-7-13)14-12(10-17)9-15-16-14/h4-7,9-10H,2-3,8H2,1H3,(H,15,16)
• InChIKey: DJGWVBUFVDQWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-(4-Butoxyphenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD03834510
• PubChem SID: 160999196
• PubChem CID: 3312872

CALCULATED PROPERTIES

• Acid pKa: 12.789725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1891897
• LogD (pH = 7.4): 3.1892333
• Log P: 3.1892357
• Molar Refractivity: 71.4304 cm^3
• Polarizability: 28.034714 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false