4-bromo-5-methyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 236527
• Molecular Formular: C4H5BrN2O
• Molecular Mass: 176.9993
• Monoisotopic Mass: 175.95852479
• SMILES: c1(c(=O)[nH][nH]c1C)Br
• Canonical SMILES: Cc1[nH][nH]c(=O)c1Br
• InChI: InChI=1S/C4H5BrN2O/c1-2-3(5)4(8)7-6-2/h1H3,(H2,6,7,8)
• InChIKey: JFEULJIQSHXRQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-methyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-bromo-5-methyl-1,2-dihydropyrazol-3-one
• Synonyms: 4-bromo-5-methyl-2,3-dihydro-1H-pyrazol-3-one

Database IDs

• MDL Number: MFCD16620112
• PubChem SID: 164292437
• PubChem CID: 14711386

CALCULATED PROPERTIES

• Acid pKa: 7.003441
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.20821467
• LogD (pH = 7.4): -0.256533
• Log P: 0.22073685
• Molar Refractivity: 45.07 cm^3
• Polarizability: 12.50311 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.067

Product Information

• Purity: 95%