4-[[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-pyrazol-3-yl]sulfanyl]-3-nitro-benzoic acid

Systemtic Name: 4-[[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-pyrazol-3-yl]sulfanyl]-3-nitro-benzoic acid Openeye Name: 4-[[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-pyrazol-3-yl]sulfanyl]-3-nitro-benzoic acid CAS Name: 4-[[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-pyrazol-3-yl]thio]-3-nitrobenzoic acid IUPAC Name: 4-[[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-pyrazol-3-yl]sulfanyl]-3-nitrobenzoic acid Traditional Name: 4-[[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-pyrazol-3-yl]thio]-3-nitro-benzoic acid Formula: C29H27N3O5S MolecularWeight: 529.60678

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C2=CC=C(C=C2)OCC3=NN=C(C3C4=CC=CC=C4)SC5=C(C=C(C=C5)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1CCC(CC1)C2=CC=C(C=C2)OCC3=NN=C(C3C4=CC=CC=C4)SC5=C(C=C(C=C5)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C29H27N3O5S/c33-29(34)22-13-16-26(25(17-22)32(35)36)38-28-27(21-9-5-2-6-10-21)24(30-31-28)18-37-23-14-11-20(12-15-23)19-7-3-1-4-8-19/h2,5-6,9-17,19,27H,1,3-4,7-8,18H2,(H,33,34)