ethyl 1-methyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate

• ChemBase ID: 294731
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: O=C(c1cn(C)[nH]c1=O)OCC
• Canonical SMILES: CCOC(=O)c1cn([nH]c1=O)C
• InChI: InChI=1S/C7H10N2O3/c1-3-12-7(11)5-4-9(2)8-6(5)10/h4H,3H2,1-2H3,(H,8,10)
• InChIKey: YWMNONDJOJDGQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-3-oxo-2H-pyrazole-4-carboxylate
• Synonyms: Ethyl 1-methyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate; 2,3-dihydro-1-Methyl-3-oxo-1H-Pyrazole-4-carboxylic acid ethyl ester

Database IDs

• CAS Number: 103626-03-5
• MDL Number: MFCD16620091
• PubChem SID: 180680262
• PubChem CID: 15645274

CALCULATED PROPERTIES

• Acid pKa: 8.765099
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54166585
• LogD (pH = 7.4): -0.557669
• Log P: -0.54145694
• Molar Refractivity: 41.5154 cm^3
• Polarizability: 15.869281 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%