{"id":"W4292813682","doi":"10.1139/cjc-2022-0175","title":"A theoretical study of the reactivity of pyrazaboles with nitrogen nucleophiles (amines and pyrazoles): the ring-opening mechanism","year":2022,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Click Chemistry and Applications","field":"Chemistry","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Ministerio de Ciencia, Innovación y Universidades; Comunidad de Madrid","keywords":"Chemistry; Reactivity (psychology); Nucleophile; Toluene; Pyrazole; Molecule; Ring (chemistry); Medicinal chemistry; Nitrogen; Reaction mechanism; Computational chemistry; Organic chemistry; Catalysis","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002723241,0.0008042387,0.0009978879,0.0007748584,0.0007014992,0.0006337681,0.001110125,0.001286699,0.01056563],"category_scores_gemma":[0.0004336325,0.0002851431,0.0008526808,0.0003937698,0.0007851091,0.0007990618,0.0004159907,0.0005113196,0.0006484517],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005908348,"about_ca_system_score_gemma":0.000709353,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002288493,"about_ca_topic_score_gemma":0.001722406,"domain_scores_codex":[0.9998815,0.00002008528,0.000002835011,0.00001118136,0.00003358792,0.00005079746],"domain_scores_gemma":[0.9997448,0.0001467476,0.00003061432,0.00002289026,0.00003320422,0.00002168608],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002309613,0.0002022664,0.001395356,0.0009861169,0.00008063207,0.00131279,0.0001918449,0.7987272,0.01480524,0.1743423,0.001395848,0.006329469],"study_design_scores_gemma":[0.0000561816,0.0001345655,0.0007679983,0.00003720133,0.00004065362,0.0001565243,0.0001179526,0.9752372,0.00228007,0.01988739,0.00126455,0.00001978312],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8034849,0.002625632,0.04799756,0.001123978,0.0001824799,0.0001702646,0.0008500835,0.0001853393,0.1433797],"genre_scores_gemma":[0.9875568,0.001085542,0.004317306,0.0001007446,0.00003242954,0.0001384996,0.000222299,0.00003370506,0.006512686],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01056563,"threshold_uncertainty_score":0.03534555,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006916044575565358,"score_gpt":0.1975923734290342,"score_spread":0.1906763288534688,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}