2-(4-iodo-1H-pyrazol-1-yl)acetaldehyde

• ChemBase ID: 37448
• Molecular Formular: C5H5IN2O
• Molecular Mass: 236.01047
• Monoisotopic Mass: 235.94466079
• SMILES: n1(ncc(c1)I)CC=O
• Canonical SMILES: Ic1cn(nc1)CC=O
• InChI: InChI=1S/C5H5IN2O/c6-5-3-7-8(4-5)1-2-9/h2-4H,1H2
• InChIKey: WICKMWAZJVJLRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-iodo-1H-pyrazol-1-yl)acetaldehyde
• IUPAC Traditional name: 2-(4-iodopyrazol-1-yl)acetaldehyde
• Synonyms: (4-Iodo-1H-pyrazol-1-yl)acetaldehyde

Database IDs

• MDL Number: MFCD12028146
• PubChem SID: 161000755
• PubChem CID: 25220514

CALCULATED PROPERTIES

• Acid pKa: 13.172108
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.64939517
• LogD (pH = 7.4): 0.6494164
• Log P: 0.6494174
• Molar Refractivity: 53.4831 cm^3
• Polarizability: 16.323025 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