(2-tert-butyl-5-methyl-4-phenylsulfanyl-pyrazol-3-yl) 4-methyl-3-nitro-benzoate

Systemtic Name: (2-tert-butyl-5-methyl-4-phenylsulfanyl-pyrazol-3-yl) 4-methyl-3-nitro-benzoate Openeye Name: (2-tert-butyl-5-methyl-4-phenylsulfanyl-pyrazol-3-yl) 4-methyl-3-nitro-benzoate CAS Name: 4-methyl-3-nitrobenzoic acid [2-tert-butyl-5-methyl-4-(phenylthio)-3-pyrazolyl] ester IUPAC Name: (2-tert-butyl-5-methyl-4-phenylsulfanylpyrazol-3-yl) 4-methyl-3-nitrobenzoate Traditional Name: 4-methyl-3-nitro-benzoic acid [2-tert-butyl-5-methyl-4-(phenylthio)pyrazol-3-yl] ester Formula: C22H23N3O4S MolecularWeight: 425.50072

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC2=C(C(=NN2C(C)(C)C)C)SC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OC2=C(C(=NN2C(C)(C)C)C)SC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H23N3O4S/c1-14-11-12-16(13-18(14)25(27)28)21(26)29-20-19(30-17-9-7-6-8-10-17)15(2)23-24(20)22(3,4)5/h6-13H,1-5H3