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

• ChemBase ID: 235745
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: N1(N=C(CC1=O)CC)C
• Canonical SMILES: CCC1=NN(C(=O)C1)C
• InChI: InChI=1S/C6H10N2O/c1-3-5-4-6(9)8(2)7-5/h3-4H2,1-2H3
• InChIKey: UIARRXNAPPSDFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09749462
• PubChem SID: 164291655
• PubChem CID: 12894100

CALCULATED PROPERTIES

• Acid pKa: 12.712597
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5692284
• LogD (pH = 7.4): 0.56927526
• Log P: 0.569278
• Molar Refractivity: 34.3418 cm^3
• Polarizability: 13.006877 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): -0.05

Product Information

• Purity: 95%