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

• ChemBase ID: 114962
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: c1(cc(n[nH]1)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)c1ccco1
• InChI: InChI=1S/C9H8N2O3/c1-13-9(12)7-5-6(10-11-7)8-3-2-4-14-8/h2-5H,1H3,(H,10,11)
• InChIKey: NGPYFWYJJUVZPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12403789
• PubChem SID: 162099798
• PubChem CID: 4518631

CALCULATED PROPERTIES

• Acid pKa: 7.8014145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2921187
• LogD (pH = 7.4): 1.153285
• Log P: 1.2942302
• Molar Refractivity: 48.8033 cm^3
• Polarizability: 19.412933 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.727

Product Information

• Purity: 95+%