4-bromo-1-ethyl-1H-pyrazole-5-carbaldehyde

• ChemBase ID: 31989
• Molecular Formular: C6H7BrN2O
• Molecular Mass: 203.03658
• Monoisotopic Mass: 201.97417485
• SMILES: c1(n(ncc1Br)CC)C=O
• Canonical SMILES: CCn1ncc(c1C=O)Br
• InChI: InChI=1S/C6H7BrN2O/c1-2-9-6(4-10)5(7)3-8-9/h3-4H,2H2,1H3
• InChIKey: KDZYNSUALWYJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419806
• PubChem SID: 160995296
• PubChem CID: 7019417

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1591669
• LogD (pH = 7.4): 1.1591699
• Log P: 1.1591699
• Molar Refractivity: 53.7943 cm^3
• Polarizability: 15.644611 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.407

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%