1-[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanyl-ethanone

Systemtic Name: 1-[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanyl-ethanone Openeye Name: 1-[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanyl-ethanone CAS Name: 1-[4-(1-methyl-4-pyrazolo[3,4-d]pyrimidinyl)-1-piperazinyl]-2-[(4-nitrophenyl)thio]ethanone IUPAC Name: 1-[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone Traditional Name: 1-[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazino]-2-[(4-nitrophenyl)thio]ethanone Formula: C18H19N7O3S MolecularWeight: 413.45356

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=N1)C(=NC=N2)N3CCN(CC3)C(=O)CSC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CN1C2=C(C=N1)C(=NC=N2)N3CCN(CC3)C(=O)CSC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C18H19N7O3S/c1-22-17-15(10-21-22)18(20-12-19-17)24-8-6-23(7-9-24)16(26)11-29-14-4-2-13(3-5-14)25(27)28/h2-5,10,12H,6-9,11H2,1H3