1,4-diacetyl-3-methyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 40858
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: N1(C(=O)C(C(=N1)C)C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)N1N=C(C(C1=O)C(=O)C)C
• InChI: InChI=1S/C8H10N2O3/c1-4-7(5(2)11)8(13)10(9-4)6(3)12/h7H,1-3H3
• InChIKey: MYUDXBXLUNRVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 383146-86-9
• MDL Number: MFCD03425746
• PubChem SID: 162045621
• PubChem CID: 2763684

CALCULATED PROPERTIES

• Acid pKa: 13.8677435
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.30202135
• LogD (pH = 7.4): -0.30202132
• Log P: -0.30202118
• Molar Refractivity: 44.2269 cm^3
• Polarizability: 16.93104 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49 °C; 47-49°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%