3-bromo-1-(1,3-dimethyl-1H-pyrazol-5-yl)pyrrolidin-2-one

• ChemBase ID: 284191
• Molecular Formular: C9H12BrN3O
• Molecular Mass: 258.11508
• Monoisotopic Mass: 257.01637402
• SMILES: c1(N2C(=O)C(CC2)Br)n(nc(c1)C)C
• Canonical SMILES: Cn1nc(cc1N1CCC(C1=O)Br)C
• InChI: InChI=1S/C9H12BrN3O/c1-6-5-8(12(2)11-6)13-4-3-7(10)9(13)14/h5,7H,3-4H2,1-2H3
• InChIKey: DMZWYOYWPUILAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(1,3-dimethyl-1H-pyrazol-5-yl)pyrrolidin-2-one
• IUPAC Traditional name: 3-bromo-1-(2,5-dimethylpyrazol-3-yl)pyrrolidin-2-one
• Synonyms: 3-bromo-1-(1,3-dimethyl-1H-pyrazol-5-yl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD20502090
• PubChem SID: 180669722
• PubChem CID: 54595897

CALCULATED PROPERTIES

• Acid pKa: 18.456333
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.54618317
• LogD (pH = 7.4): 0.5467662
• Log P: 0.5467737
• Molar Refractivity: 67.1635 cm^3
• Polarizability: 21.359577 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.359

Product Information

• Purity: 95%