ethyl 3-(furan-2-yl)-1-methyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 92536
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: o1cccc1c1nn(c(c1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc(nn1C)c1ccco1
• InChI: InChI=1S/C11H12N2O3/c1-3-15-11(14)9-7-8(12-13(9)2)10-5-4-6-16-10/h4-7H,3H2,1-2H3
• InChIKey: RMIOHJSPVQALON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(furan-2-yl)-1-methyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-(furan-2-yl)-2-methylpyrazole-3-carboxylate
• Synonyms: ethyl 3-(2-furyl)-1-methyl-1H-pyrazole-5-carboxylate; Ethyl 3-(2-furyl)-1-methyl-1H-pyrazole-5-carboxylate 97%

Database IDs

• CAS Number: 104295-62-7
• MDL Number: MFCD08271951
• PubChem SID: 162079234
• PubChem CID: 7537645

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7747139
• LogD (pH = 7.4): 1.7747142
• Log P: 1.7747142
• Molar Refractivity: 68.7679 cm^3
• Polarizability: 23.005936 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-58.5°C

Product Information

• Purity: 97%