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

• ChemBase ID: 92535
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: o1cccc1c1cc(nn1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c(c1)c1ccco1)C
• InChI: InChI=1S/C11H12N2O3/c1-3-15-11(14)8-7-9(13(2)12-8)10-5-4-6-16-10/h4-7H,3H2,1-2H3
• InChIKey: QEOVLTVAGMDVLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 104296-35-7
• MDL Number: MFCD08271949
• PubChem SID: 162079233
• PubChem CID: 7537640

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5747142
• LogD (pH = 7.4): 1.5747143
• Log P: 1.5747143
• Molar Refractivity: 68.7679 cm^3
• Polarizability: 22.999899 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62.5-64.5°C

Product Information

• Purity: 97%