3-bromo-1-(1-methyl-1H-pyrazol-4-yl)piperidin-2-one

• ChemBase ID: 275157
• Molecular Formular: C9H12BrN3O
• Molecular Mass: 258.11508
• Monoisotopic Mass: 257.01637402
• SMILES: c1(N2C(=O)C(Br)CCC2)cn(nc1)C
• Canonical SMILES: O=C1C(Br)CCCN1c1cnn(c1)C
• InChI: InChI=1S/C9H12BrN3O/c1-12-6-7(5-11-12)13-4-2-3-8(10)9(13)14/h5-6,8H,2-4H2,1H3
• InChIKey: TUIXJLZBZLVTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(1-methyl-1H-pyrazol-4-yl)piperidin-2-one
• IUPAC Traditional name: 3-bromo-1-(1-methylpyrazol-4-yl)piperidin-2-one
• Synonyms: 3-bromo-1-(1-methyl-1H-pyrazol-4-yl)piperidin-2-one

Database IDs

• MDL Number: MFCD18839097
• PubChem SID: 164331067
• PubChem CID: 54593544

CALCULATED PROPERTIES

• Acid pKa: 19.003496
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.84345424
• LogD (pH = 7.4): 0.84347486
• Log P: 0.84347516
• Molar Refractivity: 67.9633 cm^3
• Polarizability: 21.430473 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.649

Product Information

• Purity: 95%