3-(furan-2-yl)-1H-pyrazol-5-yl propanoate

• ChemBase ID: 296076
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: CCC(=O)Oc1cc(n[nH]1)c1ccco1
• Canonical SMILES: CCC(=O)Oc1[nH]nc(c1)c1ccco1
• InChI: InChI=1S/C10H10N2O3/c1-2-10(13)15-9-6-7(11-12-9)8-4-3-5-14-8/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: KPWGOESPNKREOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1H-pyrazol-5-yl propanoate
• IUPAC Traditional name: 5-(furan-2-yl)-2H-pyrazol-3-yl propanoate
• Synonyms: 3-(2-Furyl)-1H-pyrazole-5-carboxylic acid ethyl ester; Ethyl 3-(2-furyl)-1H-pyrazole-5-carboxylate; 3-(2-呋喃)-1H-吡唑-5-甲酸乙酯

Database IDs

• CAS Number: 33545-44-7
• MDL Number: MFCD09953454
• PubChem SID: 180681607
• PubChem CID: 42552887

CALCULATED PROPERTIES

• Acid pKa: 8.320174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7671942
• LogD (pH = 7.4): 1.7198269
• Log P: 1.76784
• Molar Refractivity: 51.9131 cm^3
• Polarizability: 21.247616 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%