ethyl 5-hydroxy-1-methyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 63757
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: c1(nn(c(c1)O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c(c1)O)C
• InChI: InChI=1S/C7H10N2O3/c1-3-12-7(11)5-4-6(10)9(2)8-5/h4,10H,3H2,1-2H3
• InChIKey: DGKFSQSYGNVCAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydroxy-1-methyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-hydroxy-1-methylpyrazole-3-carboxylate
• Synonyms: Ethyl 5-hydroxy-1-methyl-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 51986-17-5; 51985-95-6
• MDL Number: MFCD09839084
• PubChem SID: 162029496
• PubChem CID: 12492952

CALCULATED PROPERTIES

• Acid pKa: 6.658369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70431465
• LogD (pH = 7.4): -0.042552363
• Log P: 0.7329668
• Molar Refractivity: 52.5975 cm^3
• Polarizability: 15.883754 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: 98%