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

• ChemBase ID: 83297
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: N1(N=C(C)CC1=O)C
• Canonical SMILES: CC1=NN(C(=O)C1)C
• InChI: InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3H2,1-2H3
• InChIKey: NDELSWXIAJLWOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2749-59-9
• MDL Number: MFCD00067008
• PubChem SID: 162070416
• PubChem CID: 17673

CALCULATED PROPERTIES

• Acid pKa: 12.849515
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.13130459
• LogD (pH = 7.4): -0.13125995
• Log P: -0.13125782
• Molar Refractivity: 29.7149 cm^3
• Polarizability: 11.176714 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C; 117°C
• Hydrophobicity(logP): -0.579

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 98%