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

• ChemBase ID: 58203
• Molecular Formular: C6H8BrN3O
• Molecular Mass: 218.05122
• Monoisotopic Mass: 216.98507389
• SMILES: n1(cc(cn1)Br)C(C)C(=O)N
• Canonical SMILES: CC(n1cc(cn1)Br)C(=O)N
• InChI: InChI=1S/C6H8BrN3O/c1-4(6(8)11)10-3-5(7)2-9-10/h2-4H,1H3,(H2,8,11)
• InChIKey: LOMVMWBODURVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1183357-58-5
• MDL Number: MFCD12824359
• PubChem SID: 162062966
• PubChem CID: 46318313

CALCULATED PROPERTIES

• Acid pKa: 14.273429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40964532
• LogD (pH = 7.4): 0.40966326
• Log P: 0.40966344
• Molar Refractivity: 54.9849 cm^3
• Polarizability: 16.897379 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false