Chem. Res. Chinese Universities doi: 10.1007/s40242-020-0173-4 ——————————— *Corresponding author. Email: e.mabrouk@uma.ac.ma Received June 7, 2020; accepted June 30, 2020. Supported by the Centre National de la Recherche et Scientifiques, Rabat, Morocco(No.PROTARS D13/03). © Jilin University, The Editorial Department of Chemical Research in Chinese Universities and Springer-Verlag GmbH Article Intelligence Way from Eco-friendly Synthesis Strategy of New Heterocyclic Pyrazolic Carboxylic α-Amino Esters El Houssine MABROUK 1,2* , Nadia ARROUSSE 2 , Adil KORCHI 3 , Mohammed LACHGAR 1 , Ahmad OUBAIR 1 , Abdelrhani ELACHQAR 4 , Mohamed JABHA 5 , Mohammed LACHKAR 2 , Fadoua El HAJJAJI 2 , Zakia RAIS 2 and Mustapha TALEB 2 1. Laboratory of Materials Engineering for the Environment & Natural Resources, Department of Chemistry, Faculty of Sciences and Technics, BP 509 Boutalamine, Errachidia, Moulay Ismail University Meknes, Morocco; 2. Laboratory of Engineering, Organometallic, Molecular and Environment(LIMMOME), Faculty of Sciences, University Sidi Mohamed Ben Abdellah, B. P. 1796, Fez, Morocco; 3. Faculty of Sciences and Technologies, University Sidi Mohamed Ben Abdellah, Fez, Morocco; 4. Department of Chemistry, Faculty of Sciences Dhar El Mahraz, University Sidi Mohamed Ben Abdellah, B. P. 1796, Fez, Morocco; 5. Natural Resources and Environment Team(RN&E), Faculty of Sciences and Technics, Errachidia, Moulay Ismail University, Morocco Abstract 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 characte- rized by conventional spectroscopic techniques, like 1 H NMR, 13 C NMR, and MS. The results revealed that the expe- rimental study is in good correlation with the computational one. Keywords α-Pyrazolyl amino ester; Methyl α-azido glycinate N-benzoylated; O-Alkylation; DFT/B3LYP/ 6-31G(d, p) 1 Introduction The species of amino acids are fundamental to life as in- dependent a unit structure of peptides and proteins. They have become the focus of many researchers studying the activity report with their structures allowing a better approach to under- stand their mechanisms of action. The synthesis of new car- boxylic amino acids and their esters raises the interest of re- search teams around the world because of the wide spectrum of activity they have. Indeed, these biomolecules are a class of compounds active in various areas(enzymology, medicine, pharmacology, industry, asymmetric synthesis, and so on) [1―10] . α-Amino acids are involved in the synthesis of many essential building blocks of the body as well as in regulatory and cell relay [11] . Currently, they are effective in the treatment of many diseases, mainly in urea cycle disorders [12] . However, they are also applied in the treatment and prevention of many cardi- ovascular system diseases, such as hypercholesterolemia, athe- rosclerosis, pulmonary hypertension, and chronic renal fai- lure [13] . Heterocycles are widespread [14] and are known by their various physiological activities as antibiotics and anticancer agents [15―18] . They form a large class of antitumor agents ap- proved for clinical use and several other antitumor members are currently in different stages of clinical and preclinical deve- lopment [19,20,21―26] . 4,5-Dihydro-pyrazoles and pyrazolidines are important classes of heterocyclic useful as pesticides, anti- convulsants, and potent vasorelaxant agents [27―30] . The stability of the pyrazoline function encourages che- mists to use it to synthesize new compounds containing bioac- tive fragments. Prompted by these reviews, we have synthe- sized this new substituted pyrazoline derivative. α-Amino acids bearing heterocyclic side chains are of great utility in various fields, not only individually, but espe- cially incorporated in more complex structures, such as peptides and proteins, for the creation of new peptide-based pharmaceutical drug candidates [31,32] and new biologically