3-(methoxymethyl)-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 123876
• Molecular Formular: C5H8N2O2
• Molecular Mass: 128.12922
• Monoisotopic Mass: 128.05857751
• SMILES: N1=C(CC(=O)N1)COC
• Canonical SMILES: COCC1=NNC(=O)C1
• InChI: InChI=1S/C5H8N2O2/c1-9-3-4-2-5(8)7-6-4/h2-3H2,1H3,(H,7,8)
• InChIKey: AKVFWXLMAORXGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218229
• PubChem CID: 5119603

CALCULATED PROPERTIES

• Acid pKa: 11.155778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5290604
• LogD (pH = 7.4): -0.5291294
• Log P: -0.5290554
• Molar Refractivity: 31.2716 cm^3
• Polarizability: 11.924744 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true