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

• ChemBase ID: 37446
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: n1(ncc(c1)Br)CC=O
• Canonical SMILES: Brc1cn(nc1)CC=O
• InChI: InChI=1S/C5H5BrN2O/c6-5-3-7-8(4-5)1-2-9/h2-4H,1H2
• InChIKey: WEXIJBKDKMAVHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-1H-pyrazol-1-yl)acetaldehyde
• IUPAC Traditional name: 2-(4-bromopyrazol-1-yl)acetaldehyde
• Synonyms: (4-Bromo-1H-pyrazol-1-yl)acetaldehyde

Database IDs

• MDL Number: MFCD04969648
• PubChem SID: 161000753
• PubChem CID: 25220512

CALCULATED PROPERTIES

• Acid pKa: 13.1693
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.48920545
• LogD (pH = 7.4): 0.48922455
• Log P: 0.48922557
• Molar Refractivity: 47.7434 cm^3
• Polarizability: 13.93656 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