N-[4-cyano-3-(phenylmethylsulfanyl)-1H-pyrazol-5-yl]-4-nitro-benzamide

Systemtic Name: N-[4-cyano-3-(phenylmethylsulfanyl)-1H-pyrazol-5-yl]-4-nitro-benzamide Openeye Name: N-(3-benzylsulfanyl-4-cyano-1H-pyrazol-5-yl)-4-nitro-benzamide CAS Name: N-[4-cyano-3-(phenylmethylthio)-1H-pyrazol-5-yl]-4-nitrobenzamide IUPAC Name: N-(3-benzylsulfanyl-4-cyano-1H-pyrazol-5-yl)-4-nitrobenzamide Traditional Name: N-[3-(benzylthio)-4-cyano-1H-pyrazol-5-yl]-4-nitro-benzamide Formula: C18H13N5O3S MolecularWeight: 379.39252

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSC2=NNC(=C2C#N)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CSC2=NNC(=C2C#N)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H13N5O3S/c19-10-15-16(20-17(24)13-6-8-14(9-7-13)23(25)26)21-22-18(15)27-11-12-4-2-1-3-5-12/h1-9H,11H2,(H2,20,21,22,24)