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

• ChemBase ID: 246851
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: N1(N=C(CC1=O)C)CCOC
• Canonical SMILES: COCCN1N=C(CC1=O)C
• InChI: InChI=1S/C7H12N2O2/c1-6-5-7(10)9(8-6)3-4-11-2/h3-5H2,1-2H3
• InChIKey: GNMGHXWVDFHKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302761
• PubChem CID: 71758089

CALCULATED PROPERTIES

• Molar Refractivity: 40.7584 cm^3
• Polarizability: 15.569463 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.826702
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.17826872
• LogD (pH = 7.4): -0.1782354
• Log P: -0.17823333

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.258

Product Information

• Purity: 95%