(2,4,6-trimethylcyclohexyl) 5-isocyano-6-(2-methylphenyl)sulfanyl-2-methylsulfonyl-3-phenyl-3H-pyrrolo[1,2-b]pyrazole-4-carboxylate

Systemtic Name: (2,4,6-trimethylcyclohexyl) 5-isocyano-6-(2-methylphenyl)sulfanyl-2-methylsulfonyl-3-phenyl-3H-pyrrolo[1,2-b]pyrazole-4-carboxylate Openeye Name: (2,4,6-trimethylcyclohexyl) 5-isocyano-2-methylsulfonyl-6-(o-tolylsulfanyl)-3-phenyl-3H-pyrrolo[1,2-b]pyrazole-4-carboxylate CAS Name: 5-isocyano-6-[(2-methylphenyl)thio]-2-methylsulfonyl-3-phenyl-3H-pyrrolo[1,2-b]pyrazole-4-carboxylic acid (2,4,6-trimethylcyclohexyl) ester IUPAC Name: (2,4,6-trimethylcyclohexyl) 5-isocyano-6-(2-methylphenyl)sulfanyl-2-methylsulfonyl-3-phenyl-3H-pyrrolo[1,2-b]pyrazole-4-carboxylate Traditional Name: 5-isocyano-2-mesyl-6-(o-tolylthio)-3-phenyl-3H-pyrrolo[1,2-b]pyrazole-4-carboxylic acid (2,4,6-trimethylcyclohexyl) ester Formula: C31H33N3O4S2 MolecularWeight: 575.74142

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C(C(C1)C)OC(=O)C2=C3C(C(=NN3C(=C2[N+]#[C-])SC4=CC=CC=C4C)S(=O)(=O)C)C5=CC=CC=C5)C

Isomeric SMILES

CC1CC(C(C(C1)C)OC(=O)C2=C3C(C(=NN3C(=C2[N+]#[C-])SC4=CC=CC=C4C)S(=O)(=O)C)C5=CC=CC=C5)C

InChI

InChI=1S/C31H33N3O4S2/c1-18-16-20(3)28(21(4)17-18)38-31(35)25-26(32-5)30(39-23-15-11-10-12-19(23)2)34-27(25)24(22-13-8-7-9-14-22)29(33-34)40(6,36)37/h7-15,18,20-21,24,28H,16-17H2,1-4,6H3