ethyl 3-hydroxy-1-methyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 54179
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: n1n(cc(c1O)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cn(nc1O)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 3-hydroxy-1-methyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-hydroxy-1-methylpyrazole-4-carboxylate
• Synonyms: 3-Hydroxy-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD12131137
• PubChem SID: 162058942
• PubChem CID: 15645274

CALCULATED PROPERTIES

• Acid pKa: 9.024391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7021538
• LogD (pH = 7.4): 1.692241
• Log P: 1.702283
• Molar Refractivity: 54.0297 cm^3
• Polarizability: 15.877127 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%+