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

• ChemBase ID: 77285
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: n1c(cc([nH]1)c1ccco1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c(c1)c1ccco1
• InChI: InChI=1S/C10H10N2O3/c1-2-14-10(13)8-6-7(11-12-8)9-4-3-5-15-9/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: GSVBXAZEQDJUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34020-22-9
• MDL Number: MFCD06797478
• PubChem SID: 162042158
• PubChem CID: 7127811

CALCULATED PROPERTIES

• Acid pKa: 8.196207
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4501863
• LogD (pH = 7.4): 1.3883195
• Log P: 1.4510382
• Molar Refractivity: 53.5519 cm^3
• Polarizability: 21.24195 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-138°C

Safety Information

• Storage Warning: Harmful