Purpose This paper aims to study the corrosion inhibition behavior of imidazopyridine and its three derivatives on brass. Design/methodology/approach The authors performed weight loss experiments, electrochemical experiments including the polarization curve and electrochemical impedance spectrum, corrosion morphology observation using scanning electron microscope (SEM) and atomic force microscope (AFM) and surface composition analysis via X-ray photoelectron spectroscopy (XPS) to analyze the corrosion inhibition behavior of imidazopyridine and its three derivatives on brass by using quantum chemical calculation (Gaussian 09), molecular dynamics simulation (M-S) and Langmuir adsorption isotherm. Findings According to the results, imidazole-pyridine and its derivatives were found to be modest or moderately mixed corrosion inhibitors; moreover, they were spontaneously adsorbed on the metal surface in a single-layer, mixed adsorption mode. Originality/value The corrosion inhibition properties of pyrazolo-[1,2-a]pyridine and its derivatives on brass in sulfuric acid solution were analyzed through weight loss and electrochemical experiments. Moreover, SEM and AFM were simultaneously used to observe the corrosion appearance. Furthermore, XPS was used to analyze the surface. Then, Gaussian 09 and M-S were combined along with the Langmuir adsorption isotherm to investigate the corrosion inhibition mechanism of imidazole-[1,2-a]pyridine and its derivatives.