{"id":11451,"date":"2022-11-25T10:27:25","date_gmt":"2022-11-25T02:27:25","guid":{"rendered":"https:\/\/www.pyrazoles-derivatives.com\/?p=11451"},"modified":"2022-11-25T10:27:25","modified_gmt":"2022-11-25T02:27:25","slug":"sandhu-bhupinders-team-published-research-in-chemistry-basel-switzerland-in-3-cas-3553-12-6","status":"publish","type":"post","link":"https:\/\/www.pyrazoles-derivatives.com\/?p=11451","title":{"rendered":"Sandhu, Bhupinder’s team published research in Chemistry (Basel, Switzerland) in 3 | CAS: 3553-12-6"},"content":{"rendered":"

Sandhu, Bhupinder published the artcileAssessment of computational tools for predicting supramolecular synthons<\/i><\/b>, Quality Control of 3553-12-6<\/a>, the publication is Chemistry (Basel, Switzerland) (2021), 3(2), 612-629, database is CAplus.<\/p>\n

The ability to predict the most likely supramol. synthons in a crystalline solid is a valuable starting point for subsequently predicting the full crystal structure of a mol. with multiple competing mol. recognition sites. Energy and informatics-based prediction models based on mol. electrostatic potentials (MEPs), hydrogen-bond energies (HBE), hydrogen-bond propensity (HBP), and hydrogen-bond coordination (HBC) were applied to the crystal structures of twelve pyrazole-based mols. HBE, the most successful method, correctly predicted 100% of the exptl. observed primary intermol.-interactions, followed by HBP (87.5%), and HBC = MEPs (62.5%). A further HBC anal. suggested a risk of synthon crossover and synthon polymorphism in mols. with multiple binding sites. These easy-to-use models (based on just 2-D chem. structure) can offer a valuable risk assessment of potential formulation challenges.<\/p>\n

Chemistry (Basel, Switzerland) published new progress about 3553-12-6. 3553-12-6 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Amine,Amide, name is 3-Acetamidopyrazole, and the molecular formula is C5H7N3O, Quality Control of 3553-12-6<\/a>.<\/p>\n

Referemce:
https:\/\/en.wikipedia.org\/wiki\/Pyrazole<\/a>,
Pyrazoles – an overview | ScienceDirect Topics<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

Chemistry (Basel, Switzerland) published new progress about 3553-12-6. 3553-12-6 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Amine,Amide, name is 3-Acetamidopyrazole, and the molecular formula is C5H7N3O, Quality Control of 3553-12-6<\/a>.<\/p>\n","protected":false},"author":8,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[814,131],"tags":[732],"class_list":["post-11451","post","type-post","status-publish","format-standard","hentry","category-3553-12-6","category-pyrazoles-derivatives","tag-m-w100-150"],"yoast_head":"\nSandhu, Bhupinder's team published research in Chemistry (Basel, Switzerland) in 3 | CAS: 3553-12-6 | pyrazoles-derivatives<\/title>\n<meta name=\"description\" content=\"Sandhu, Bhupinder published the artcileAssessment of computational tools for predicting supramolecular synthons, Quality Control of 3553-12-6, the publication is Chemistry (Basel, Switzerland) (2021), 3(2), 612-629, database is CAplus.\" \/>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.pyrazoles-derivatives.com\/?p=11451\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Sandhu, Bhupinder's team published research in Chemistry (Basel, Switzerland) in 3 | CAS: 3553-12-6 | pyrazoles-derivatives\" \/>\n<meta property=\"og:description\" content=\"Sandhu, Bhupinder published the artcileAssessment of computational tools for predicting supramolecular synthons, Quality Control of 3553-12-6, the publication is Chemistry (Basel, Switzerland) (2021), 3(2), 612-629, database is CAplus.\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.pyrazoles-derivatives.com\/?p=11451\" \/>\n<meta property=\"og:site_name\" content=\"pyrazoles-derivatives\" \/>\n<meta property=\"article:published_time\" content=\"2022-11-25T02:27:25+00:00\" \/>\n<meta name=\"author\" content=\"Jessica.F\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"Written by\" \/>\n\t<meta name=\"twitter:data1\" content=\"Jessica.F\" \/>\n\t<meta name=\"twitter:label2\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data2\" content=\"1 minute\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"WebPage\",\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/?p=11451\",\"url\":\"https:\/\/www.pyrazoles-derivatives.com\/?p=11451\",\"name\":\"Sandhu, Bhupinder's team published research in Chemistry (Basel, Switzerland) in 3 | CAS: 3553-12-6 | pyrazoles-derivatives\",\"isPartOf\":{\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/#website\"},\"datePublished\":\"2022-11-25T02:27:25+00:00\",\"author\":{\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/#\/schema\/person\/d9a9f27bed675392c6f363a01ffd49f1\"},\"description\":\"Sandhu, Bhupinder published the artcileAssessment of computational tools for predicting supramolecular synthons, Quality Control of 3553-12-6, the publication is Chemistry (Basel, Switzerland) (2021), 3(2), 612-629, database is CAplus.\",\"breadcrumb\":{\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/?p=11451#breadcrumb\"},\"inLanguage\":\"en-US\",\"potentialAction\":[{\"@type\":\"ReadAction\",\"target\":[\"https:\/\/www.pyrazoles-derivatives.com\/?p=11451\"]}]},{\"@type\":\"BreadcrumbList\",\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/?p=11451#breadcrumb\",\"itemListElement\":[{\"@type\":\"ListItem\",\"position\":1,\"name\":\"\u9996\u9875\",\"item\":\"https:\/\/www.pyrazoles-derivatives.com\/\"},{\"@type\":\"ListItem\",\"position\":2,\"name\":\"Sandhu, Bhupinder’s team published research in Chemistry (Basel, Switzerland) in 3 | CAS: 3553-12-6\"}]},{\"@type\":\"WebSite\",\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/#website\",\"url\":\"https:\/\/www.pyrazoles-derivatives.com\/\",\"name\":\"pyrazoles-derivatives\",\"description\":\"Several pyrazole derivatives possess important pharmacological activities and they have been proved useful materials in drug research. 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