2-(1H-pyrazol-1-yl)acetaldehyde

• ChemBase ID: 37440
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: n1(nccc1)CC=O
• Canonical SMILES: O=CCn1cccn1
• InChI: InChI=1S/C5H6N2O/c8-5-4-7-3-1-2-6-7/h1-3,5H,4H2
• InChIKey: DTMJPJSVODULDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)acetaldehyde
• IUPAC Traditional name: 2-(pyrazol-1-yl)acetaldehyde
• Synonyms: 1H-Pyrazol-1-ylacetaldehyde

Database IDs

• CAS Number: 99310-58-4
• MDL Number: MFCD04969644
• PubChem SID: 161000747
• PubChem CID: 20623561

CALCULATED PROPERTIES

• Acid pKa: 13.216328
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.27964363
• LogD (pH = 7.4): -0.2795292
• Log P: -0.27952707
• Molar Refractivity: 40.1206 cm^3
• Polarizability: 10.912981 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false