2-(4-bromophenyl)-4-(2-hydroxyethyl)-5-methyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 42254
• Molecular Formular: C12H13BrN2O2
• Molecular Mass: 297.14782
• Monoisotopic Mass: 296.01603967
• SMILES: n1(c(=O)c(c([nH]1)C)CCO)c1ccc(cc1)Br
• Canonical SMILES: OCCc1c(C)[nH]n(c1=O)c1ccc(cc1)Br
• InChI: InChI=1S/C12H13BrN2O2/c1-8-11(6-7-16)12(17)15(14-8)10-4-2-9(13)3-5-10/h2-5,14,16H,6-7H2,1H3
• InChIKey: HBMVCZMODFDTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-4-(2-hydroxyethyl)-5-methyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 2-(4-bromophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
• Synonyms: 2-(4-Bromophenyl)-4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one

Database IDs

• MDL Number: MFCD06659582
• PubChem SID: 162047017
• PubChem CID: 2764336

CALCULATED PROPERTIES

• Acid pKa: 8.015378
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4478264
• LogD (pH = 7.4): 1.3610259
• Log P: 1.4490709
• Molar Refractivity: 80.6446 cm^3
• Polarizability: 26.200232 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173 °C; 171-173°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%