3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 259918
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)C=O
• Canonical SMILES: O=Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H8N2O3/c14-5-8-4-12-13-11(8)7-1-2-9-10(3-7)16-6-15-9/h1-5H,6H2,(H,12,13)
• InChIKey: KNGSJLHOXNAMTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD08277085
• PubChem SID: 164315828
• PubChem CID: 7144649

CALCULATED PROPERTIES

• Acid pKa: 12.73981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6462014
• LogD (pH = 7.4): 1.6462388
• Log P: 1.6462413
• Molar Refractivity: 56.8605 cm^3
• Polarizability: 22.450256 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 2.025

Product Information

• Purity: 95%