1-(4-methylsulfonyl-2-nitro-phenyl)-2-(1H-pyrazol-5-yl)butane-1,3-dione

Systemtic Name: 1-(4-methylsulfonyl-2-nitro-phenyl)-2-(1H-pyrazol-5-yl)butane-1,3-dione Openeye Name: 1-(4-methylsulfonyl-2-nitro-phenyl)-2-(1H-pyrazol-5-yl)butane-1,3-dione CAS Name: 1-(4-methylsulfonyl-2-nitrophenyl)-2-(1H-pyrazol-5-yl)butane-1,3-dione IUPAC Name: 1-(4-methylsulfonyl-2-nitrophenyl)-2-(1H-pyrazol-5-yl)butane-1,3-dione Traditional Name: 1-(4-mesyl-2-nitro-phenyl)-2-(1H-pyrazol-5-yl)butane-1,3-dione Formula: C14H13N3O6S MolecularWeight: 351.33452

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C(C1=CC=NN1)C(=O)C2=C(C=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC(=O)C(C1=CC=NN1)C(=O)C2=C(C=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C14H13N3O6S/c1-8(18)13(11-5-6-15-16-11)14(19)10-4-3-9(24(2,22)23)7-12(10)17(20)21/h3-7,13H,1-2H3,(H,15,16)