1-adamantyl-[3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-pyrazol-1-yl]methanone

Systemtic Name: 1-adamantyl-[3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-pyrazol-1-yl]methanone Openeye Name: 1-adamantyl-[3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-pyrazol-1-yl]methanone CAS Name: 1-adamantyl-[3,5-dimethyl-4-[(4-nitrophenyl)thio]-1-pyrazolyl]methanone IUPAC Name: 1-adamantyl-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone Traditional Name: 1-adamantyl-[3,5-dimethyl-4-[(4-nitrophenyl)thio]pyrazol-1-yl]methanone Formula: C22H25N3O3S MolecularWeight: 411.5172

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1C(=O)C23CC4CC(C2)CC(C4)C3)C)SC5=CC=C(C=C5)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=NN1C(=O)C23CC4CC(C2)CC(C4)C3)C)SC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O3S/c1-13-20(29-19-5-3-18(4-6-19)25(27)28)14(2)24(23-13)21(26)22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,15-17H,7-12H2,1-2H3