[5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-pyrazol-3-yl] 4-butoxybenzoate

Systemtic Name: [5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-pyrazol-3-yl] 4-butoxybenzoate Openeye Name: [5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-pyrazol-3-yl] 4-butoxybenzoate CAS Name: 4-butoxybenzoic acid [5-methyl-4-[(2-nitrophenyl)thio]-2-phenyl-3-pyrazolyl] ester IUPAC Name: [5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenylpyrazol-3-yl] 4-butoxybenzoate Traditional Name: 4-butoxybenzoic acid [5-methyl-4-[(2-nitrophenyl)thio]-2-phenyl-pyrazol-3-yl] ester Formula: C27H25N3O5S MolecularWeight: 503.5695

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C(=O)OC2=C(C(=NN2C3=CC=CC=C3)C)SC4=CC=CC=C4[N+](=O)[O-]

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C(=O)OC2=C(C(=NN2C3=CC=CC=C3)C)SC4=CC=CC=C4[N+](=O)[O-]

InChI

InChI=1S/C27H25N3O5S/c1-3-4-18-34-22-16-14-20(15-17-22)27(31)35-26-25(36-24-13-9-8-12-23(24)30(32)33)19(2)28-29(26)21-10-6-5-7-11-21/h5-17H,3-4,18H2,1-2H3