3-[[5-(1-adamantyloxymethyl)-2-(2-methylphenyl)-5-phenyl-1H-pyrazol-4-yl]carbonylamino]benzoic acid

Systemtic Name: 3-[[5-(1-adamantyloxymethyl)-2-(2-methylphenyl)-5-phenyl-1H-pyrazol-4-yl]carbonylamino]benzoic acid Openeye Name: 3-[[5-(1-adamantyloxymethyl)-2-(o-tolyl)-5-phenyl-1H-pyrazole-4-carbonyl]amino]benzoic acid CAS Name: 3-[[[5-(1-adamantyloxymethyl)-2-(2-methylphenyl)-5-phenyl-1H-pyrazol-4-yl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[5-(1-adamantyloxymethyl)-2-(2-methylphenyl)-5-phenyl-1H-pyrazole-4-carbonyl]amino]benzoic acid Traditional Name: 3-[[3-(1-adamantyloxymethyl)-1-(o-tolyl)-3-phenyl-3-pyrazoline-4-carbonyl]amino]benzoic acid Formula: C35H37N3O4 MolecularWeight: 563.68598

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2C=C(C(N2)(COC34CC5CC(C3)CC(C5)C4)C6=CC=CC=C6)C(=O)NC7=CC=CC(=C7)C(=O)O

Isomeric SMILES

CC1=CC=CC=C1N2C=C(C(N2)(COC34CC5CC(C3)CC(C5)C4)C6=CC=CC=C6)C(=O)NC7=CC=CC(=C7)C(=O)O

InChI

InChI=1S/C35H37N3O4/c1-23-8-5-6-13-31(23)38-21-30(32(39)36-29-12-7-9-27(17-29)33(40)41)35(37-38,28-10-3-2-4-11-28)22-42-34-18-24-14-25(19-34)16-26(15-24)20-34/h2-13,17,21,24-26,37H,14-16,18-20,22H2,1H3,(H,36,39)(H,40,41)