3-bromo-1-(1-methyl-1H-pyrazol-3-yl)piperidin-2-one

• ChemBase ID: 283170
• Molecular Formular: C9H12BrN3O
• Molecular Mass: 258.11508
• Monoisotopic Mass: 257.01637402
• SMILES: N1(c2nn(cc2)C)C(=O)C(Br)CCC1
• Canonical SMILES: Cn1ccc(n1)N1CCCC(C1=O)Br
• InChI: InChI=1S/C9H12BrN3O/c1-12-6-4-8(11-12)13-5-2-3-7(10)9(13)14/h4,6-7H,2-3,5H2,1H3
• InChIKey: YFRDJAOLCUASNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(1-methyl-1H-pyrazol-3-yl)piperidin-2-one
• IUPAC Traditional name: 3-bromo-1-(1-methylpyrazol-3-yl)piperidin-2-one
• Synonyms: 3-bromo-1-(1-methyl-1H-pyrazol-3-yl)piperidin-2-one

Database IDs

• MDL Number: MFCD20441761
• PubChem SID: 180668701
• PubChem CID: 54595651

CALCULATED PROPERTIES

• Acid pKa: 18.823738
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4379216
• LogD (pH = 7.4): 1.4379325
• Log P: 1.4379326
• Molar Refractivity: 68.2768 cm^3
• Polarizability: 21.43122 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.649

Product Information

• Purity: 95%