3,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 84139
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: N1=C(C(C)C(=O)N1)C
• Canonical SMILES: O=C1NN=C(C1C)C
• InChI: InChI=1S/C5H8N2O/c1-3-4(2)6-7-5(3)8/h3H,1-2H3,(H,7,8)
• InChIKey: PRCIXKQBKWRGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 4,5-dimethyl-2,4-dihydropyrazol-3-one
• Synonyms: 4,5-Dihydro-3,4-dimethyl-1H-pyrazol-5-one; 3,4-Dimethyl-2-pyrazolin-5-one; 2,4-Dihydro-4,5-dimethyl-3H-pyrazol-3-one

Database IDs

• CAS Number: 6628-22-4
• MDL Number: MFCD00085556
• PubChem SID: 162071255
• PubChem CID: 97947

CALCULATED PROPERTIES

• Acid pKa: 11.769609
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18799624
• LogD (pH = 7.4): 0.1880352
• Log P: 0.18805239
• Molar Refractivity: 29.3927 cm^3
• Polarizability: 11.176714 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant