(5-chloranyl-3-methyl-1-phenyl-pyrazol-4-yl)methyl 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: (5-chloranyl-3-methyl-1-phenyl-pyrazol-4-yl)methyl 4-methylsulfonyl-3-nitro-benzoate Openeye Name: (5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)methyl 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid (5-chloro-3-methyl-1-phenyl-4-pyrazolyl)methyl ester IUPAC Name: (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid (5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)methyl ester Formula: C19H16ClN3O6S MolecularWeight: 449.86484

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-])Cl)C3=CC=CC=C3

Isomeric SMILES

CC1=NN(C(=C1COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-])Cl)C3=CC=CC=C3

InChI

InChI=1S/C19H16ClN3O6S/c1-12-15(18(20)22(21-12)14-6-4-3-5-7-14)11-29-19(24)13-8-9-17(30(2,27)28)16(10-13)23(25)26/h3-10H,11H2,1-2H3