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

Systemtic Name: (2-tert-butyl-5-methyl-4-phenylsulfanyl-pyrazol-3-yl) 2-chloranyl-5-nitro-benzoate Openeye Name: (2-tert-butyl-5-methyl-4-phenylsulfanyl-pyrazol-3-yl) 2-chloro-5-nitro-benzoate CAS Name: 2-chloro-5-nitrobenzoic acid [2-tert-butyl-5-methyl-4-(phenylthio)-3-pyrazolyl] ester IUPAC Name: (2-tert-butyl-5-methyl-4-phenylsulfanylpyrazol-3-yl) 2-chloro-5-nitrobenzoate Traditional Name: 2-chloro-5-nitro-benzoic acid [2-tert-butyl-5-methyl-4-(phenylthio)pyrazol-3-yl] ester Formula: C21H20ClN3O4S MolecularWeight: 445.9192

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1SC2=CC=CC=C2)OC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl)C(C)(C)C

Isomeric SMILES

CC1=NN(C(=C1SC2=CC=CC=C2)OC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl)C(C)(C)C

InChI

InChI=1S/C21H20ClN3O4S/c1-13-18(30-15-8-6-5-7-9-15)19(24(23-13)21(2,3)4)29-20(26)16-12-14(25(27)28)10-11-17(16)22/h5-12H,1-4H3