ethyl 5-(6-bromanylpyridin-2-yl)-3-(phenylmethylsulfanyl)-1H-pyrazole-4-carboxylate

Systemtic Name: ethyl 5-(6-bromanylpyridin-2-yl)-3-(phenylmethylsulfanyl)-1H-pyrazole-4-carboxylate Openeye Name: ethyl 3-benzylsulfanyl-5-(6-bromo-2-pyridyl)-1H-pyrazole-4-carboxylate CAS Name: 5-(6-bromo-2-pyridinyl)-3-(phenylmethylthio)-1H-pyrazole-4-carboxylic acid ethyl ester IUPAC Name: ethyl 3-benzylsulfanyl-5-(6-bromopyridin-2-yl)-1H-pyrazole-4-carboxylate Traditional Name: 3-(benzylthio)-5-(6-bromo-2-pyridyl)-1H-pyrazole-4-carboxylic acid ethyl ester Formula: C18H16BrN3O2S MolecularWeight: 418.30754

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NN=C1SCC2=CC=CC=C2)C3=NC(=CC=C3)Br

Isomeric SMILES

CCOC(=O)C1=C(NN=C1SCC2=CC=CC=C2)C3=NC(=CC=C3)Br

InChI

InChI=1S/C18H16BrN3O2S/c1-2-24-18(23)15-16(13-9-6-10-14(19)20-13)21-22-17(15)25-11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,21,22)