The α-amino acid derivatives constitute a class of compounds of particular medicinal and synthetic atten-tion and considerable interest has been devoted to their synthesis in recent years.In the present work,we develop the computational study of the synthesis reaction of new pyrazolyl α-amino esters derivatives using the Gaussian 09 based on the DFT/B3LYP density functional theory method,with the base 6-31G(d,p)to ensure the possibility of carrying out these reactions within the laboratory of synthesis.Indeed,this research has encouraged us to establish an economical synthesis strategy of these products in overall yields of 73.5％to 87％to have access to new active bio-molecule through the O-alkylation reaction between methyl α-azidoglycinate N-benzoylated and primary pyrazole alcohols[(3,5-dimethyl-1H-pyrazol-1-yl)methanol,(1H-pyrazol-1-yl)methanol and(3-ethoxy-5-methyl-1H-pyrazol-1-yl)methanol]under different operating conditions.The structure of the prepared heterocyclic systems was character-ized by conventional spectroscopic techniques,like 1H NMR,13C NMR,and MS.The results revealed that the ex-perimental study is in good correlation with the computational one.