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

• ChemBase ID: 101725
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: c1(n(ncc1Br)C)C=O
• Canonical SMILES: Cn1ncc(c1C=O)Br
• InChI: InChI=1S/C5H5BrN2O/c1-8-5(3-9)4(6)2-7-8/h2-3H,1H3
• InChIKey: GXAHYXQWHWDEDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 473528-88-0
• MDL Number: MFCD03074341
• PubChem SID: 162088544
• PubChem CID: 2794634

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8023588
• LogD (pH = 7.4): 0.8023619
• Log P: 0.80236197
• Molar Refractivity: 49.0457 cm^3
• Polarizability: 13.860478 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.878

Product Information

• Purity: 95%; 97%; 98%