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

• ChemBase ID: 273281
• Molecular Formular: C8H10BrN3O
• Molecular Mass: 244.0885
• Monoisotopic Mass: 243.00072396
• SMILES: N1(c2cn(nc2)C)C(=O)C(CC1)Br
• Canonical SMILES: O=C1C(Br)CCN1c1cnn(c1)C
• InChI: InChI=1S/C8H10BrN3O/c1-11-5-6(4-10-11)12-3-2-7(9)8(12)13/h4-5,7H,2-3H2,1H3
• InChIKey: JMVINFSKEVPFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483312
• PubChem SID: 164329191
• PubChem CID: 54592799

CALCULATED PROPERTIES

• Acid pKa: 18.5523
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3260916
• LogD (pH = 7.4): 0.3261122
• Log P: 0.32611248
• Molar Refractivity: 63.3187 cm^3
• Polarizability: 19.630745 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.09

Product Information

• Purity: 95%