2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetaldehyde

• ChemBase ID: 37447
• Molecular Formular: C7H9BrN2O
• Molecular Mass: 217.06316
• Monoisotopic Mass: 215.98982492
• SMILES: n1(nc(c(c1C)Br)C)CC=O
• Canonical SMILES: O=CCn1nc(c(c1C)Br)C
• InChI: InChI=1S/C7H9BrN2O/c1-5-7(8)6(2)10(9-5)3-4-11/h4H,3H2,1-2H3
• InChIKey: MEXYAEURZVCYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetaldehyde
• IUPAC Traditional name: 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetaldehyde
• Synonyms: (4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetaldehyde

Database IDs

• MDL Number: MFCD12028145
• PubChem SID: 161000754
• PubChem CID: 25220513

CALCULATED PROPERTIES

• Acid pKa: 13.312839
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8194834
• LogD (pH = 7.4): 0.82014805
• Log P: 0.82015705
• Molar Refractivity: 57.4846 cm^3
• Polarizability: 17.378029 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