Equilibrium reaction of pyrazolodiazepinones in aqueous solution.

This study of the behavior of some pyrazolodiazepinones in aqueous solution at near ambient temperature indicated that they form stable equilibrium mixtures consisting of ring and opened forms. Under isothermal conditions, mixtures are produced whose composition is dependent on pH and may vary from that corresponding to essentially complete ring opening to complete closure. Ring closure equilibrium constants were calculated, and the influence of methyl substitution was determined. Substitution of a methyl group for an amido hydrogen in the open form results in a fivefold increase in this constant. Methylation of the terminal amino group, however, did not cause a corresponding increase and may not significantly affect equilibrium.