2-(4-bromo-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 124566
• Molecular Formular: C5H6BrN3O
• Molecular Mass: 204.02464
• Monoisotopic Mass: 202.96942383
• SMILES: n1(ncc(c1)Br)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cc(cn1)Br
• InChI: InChI=1S/C5H6BrN3O/c6-4-1-8-9(2-4)3-5(7)10/h1-2H,3H2,(H2,7,10)
• InChIKey: QOTHDPSGRAJMJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1177354-50-5
• MDL Number: MFCD12030834
• PubChem SID: 162218919
• PubChem CID: 44141774

CALCULATED PROPERTIES

• Acid pKa: 14.128303
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15912017
• LogD (pH = 7.4): -0.15910098
• Log P: -0.1591008
• Molar Refractivity: 50.491 cm^3
• Polarizability: 15.112828 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true