4-bromo-3-methyl-1H-pyrazole-5-carbaldehyde

• ChemBase ID: 59232
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: [nH]1c(c(c(n1)C)Br)C=O
• Canonical SMILES: O=Cc1[nH]nc(c1Br)C
• InChI: InChI=1S/C5H5BrN2O/c1-3-5(6)4(2-9)8-7-3/h2H,1H3,(H,7,8)
• InChIKey: YZABISIVKAMWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methyl-1H-pyrazole-5-carbaldehyde
• IUPAC Traditional name: 4-bromo-5-methyl-2H-pyrazole-3-carbaldehyde
• Synonyms: 4-Bromo-3-methyl-1H-pyrazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD16556140; MFCD20502856
• PubChem SID: 162063995
• PubChem CID: 51000399

CALCULATED PROPERTIES

• Acid pKa: 9.336533
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8099486
• LogD (pH = 7.4): 0.8051809
• Log P: 0.8100561
• Molar Refractivity: 38.4212 cm^3
• Polarizability: 13.861643 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false