Experimental Testing of Quantum Mechanical Predictions of Mutagenicity: Aminopyrazoles was written by Leach, Andrew G.;McCoull, William;Bailey, Andrew;Barton, Peter;Mee, Christine;Rosevere, Eleanor. And the article was included in Chemical Research in Toxicology in 2013.Name: 1-Ethyl-1H-pyrazol-3-amine This article mentions the following:
A computational method for predicting the likelihood of aromatic amines being active in the Ames test for mutagenicity was trialed on a set of aminopyrazoles. A virtual array of compounds was generated from the available sets of hydrazines and α-cyanoaldehydes (or ketones) and quantum mech. calculations used to compute a probability of being active in the Ames test. The compounds selected for synthesis and testing were not based on the predictions and so spanned the range of predicted probabilities. The subsequently generated results of the Ames test were in good correspondence with the predictions and confirm this approach as a useful means of predicting likely mutagenic risk. In the experiment, the researchers used many compounds, for example, 1-Ethyl-1H-pyrazol-3-amine (cas: 55361-49-4Name: 1-Ethyl-1H-pyrazol-3-amine).
1-Ethyl-1H-pyrazol-3-amine (cas: 55361-49-4) belongs to pyrazole derivatives. Pyrazole is a weak base, with pKb 11.5 (pKa of the conjugated acid 2.49 at 25 °C).Pyrazole used as a ligand to prepare organometallic compounds. Pyrazole rings have been used as core components of several leading non-steroidal anti-inflammatory drugs (NSAIDs) and antihypertensive drugs. It has also been found to be useful as a bifunctional ligand for metal catalysis.Name: 1-Ethyl-1H-pyrazol-3-amine
Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics