1380347-82-9

Basic information

• Product Name: 1-benzyl-4-(bromomethyl)-3-nitro-1H-pyrazole
• Synonyms: 1-benzyl-4-(bromomethyl)-3-nitro-1H-pyrazole
• CAS NO: 1380347-82-9
• Molecular Weight: 296.123
• Mol File: 1380347-82-9.mol
• Article Data: 2

Chemical Properties

• CAS DataBase Reference: 1-benzyl-4-(bromomethyl)-3-nitro-1H-pyrazole(CAS DataBase Reference)
• NIST Chemistry Reference: 1-benzyl-4-(bromomethyl)-3-nitro-1H-pyrazole(1380347-82-9)
• EPA Substance Registry System: 1-benzyl-4-(bromomethyl)-3-nitro-1H-pyrazole(1380347-82-9)

Safety Data

• Hazardous Substances Data: 1380347-82-9(Hazardous Substances Data)

Upstream product

• 66077-23-4 C₁₁H₈N₄O₂ 
• 1428734-00-2 C₁₁H₉N₃O₄ 
• 122800-01-5 3-amino-1-benzyl-1H-pyrazole-4-carbonitrile 
• 1380347-81-8 (1-benzyl-3-nitro-1H-pyrazol-4-yl)methanol 
• 1380347-80-7 ethyl 1-benzyl-3-nitro-1H-pyrazole-4-carboxylate 

Downstream Products

• 1380347-84-1 tert-butyl 3-(1-benzyl-3-nitro-1H-pyrazol-4-yl)-N-(diphenylmethylene)-L-alaninate 
• 1380347-88-5 3-(1-benzyl-3-nitro-1H-pyrazol-4-yl )-N-(tert-butoxycarbonyl )-Lalanine 
• 1380347-90-9 2,2,2-trifluoroethyl 3-(1-benzyl-3-nitro-1H-pyrazol-4-yl)-N-(tert-butoxycarbonyl)-L-alaninate 
• 1380347-91-0 tert-butyl [(5S)-2-benzyl-7-hydroxy-6-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-5-yl]carbamate 
• 1380481-72-0 C₁₃H₁₄N₄O₄ 
• 1380349-00-7 (5S)-5-amino-2-benzyl-7-hydroxy-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one 

Relevant articles and documents

PF-04859989 as a template for structure-based drug design: Identification of new pyrazole series of irreversible KAT II inhibitors with improved lipophilic efficiency

The structure-based design, synthesis, and biological evaluation of a new pyrazole series of irreversible KAT II inhibitors are described herein. The modification of the inhibitor scaffold of 1 and 2 from a dihydroquinolinone core to a tetrahydropyrazolopyridinone core led to discovery of a new series of potent KAT II inhibitors with excellent physicochemical properties. Compound 20 is the most potent and lipophilically efficient of these new pyrazole analogs, with a kinact/Ki value of 112,000 M-1 s -1 and lipophilic efficiency (LipE) of 8.53. The X-ray crystal structure of 20 with KAT II demonstrates key features that contribute to this remarkable potency and binding efficiency.