1H-pyrazole-3,4-dicarbaldehyde

• ChemBase ID: 814394
• Molecular Formular: C5H4N2O2
• Molecular Mass: 124.09746
• Monoisotopic Mass: 124.02727738
• SMILES: [nH]1nc(c(c1)C=O)C=O
• Canonical SMILES: O=Cc1n[nH]cc1C=O
• InChI: InChI=1S/C5H4N2O2/c8-2-4-1-6-7-5(4)3-9/h1-3H,(H,6,7)
• InChIKey: TXXFIWSYDDTMBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazole-3,4-dicarbaldehyde
• IUPAC Traditional name: 1H-pyrazole-3,4-dicarbaldehyde
• Synonyms: 1H-pyrazole-3,4-dicarbaldehyde

Database IDs

• CAS Number: 33090-48-1

CALCULATED PROPERTIES

• Acid pKa: 9.1680565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37688446
• LogD (pH = 7.4): 0.36968663
• Log P: 0.3769776
• Molar Refractivity: 32.5282 cm^3
• Polarizability: 11.038585 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%