methyl 2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetate

• ChemBase ID: 123674
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: C1(C(=O)NN=C1C)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=NNC1=O)C
• InChI: InChI=1S/C7H10N2O3/c1-4-5(3-6(10)12-2)7(11)9-8-4/h5H,3H2,1-2H3,(H,9,11)
• InChIKey: VGQYIXYOOHAYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetate
• IUPAC Traditional name: methyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate
• Synonyms: methyl 2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetate

Database IDs

• PubChem SID: 162218027
• PubChem CID: 45492311

CALCULATED PROPERTIES

• Acid pKa: 10.269227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5417533
• LogD (pH = 7.4): -0.54230684
• Log P: -0.54172665
• Molar Refractivity: 40.4282 cm^3
• Polarizability: 15.71513 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true