2-(4-bromo-1H-pyrazol-1-yl)-N-methylacetamide

• ChemBase ID: 308933
• Molecular Formular: C6H8BrN3O
• Molecular Mass: 218.05122
• Monoisotopic Mass: 216.98507389
• SMILES: n1(ncc(c1)Br)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1cc(cn1)Br
• InChI: InChI=1S/C6H8BrN3O/c1-8-6(11)4-10-3-5(7)2-9-10/h2-3H,4H2,1H3,(H,8,11)
• InChIKey: TWHACBMAWLNUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1179904-89-2
• MDL Number: MFCD12819524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0645559
• LogD (pH = 7.4): 0.06457489
• Log P: 0.06457526
• Molar Refractivity: 55.3877 cm^3
• Polarizability: 16.897516 Å^3
• Polar Surface Area: 46.92 Å^2