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

Systemtic Name: 3-[[5-(1-adamantyloxymethyl)-2-(2-methylphenyl)-3-oxidanylidene-1H-pyrazol-4-yl]carbonylamino]benzoic acid Openeye Name: 3-[[5-(1-adamantyloxymethyl)-2-(o-tolyl)-3-oxo-1H-pyrazole-4-carbonyl]amino]benzoic acid CAS Name: 3-[[[5-(1-adamantyloxymethyl)-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[5-(1-adamantyloxymethyl)-2-(2-methylphenyl)-3-oxo-1H-pyrazole-4-carbonyl]amino]benzoic acid Traditional Name: 3-[[3-(1-adamantyloxymethyl)-5-keto-1-(o-tolyl)-3-pyrazoline-4-carbonyl]amino]benzoic acid Formula: C29H31N3O5 MolecularWeight: 501.57354

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2C(=O)C(=C(N2)COC34CC5CC(C3)CC(C5)C4)C(=O)NC6=CC=CC(=C6)C(=O)O

Isomeric SMILES

CC1=CC=CC=C1N2C(=O)C(=C(N2)COC34CC5CC(C3)CC(C5)C4)C(=O)NC6=CC=CC(=C6)C(=O)O

InChI

InChI=1S/C29H31N3O5/c1-17-5-2-3-8-24(17)32-27(34)25(26(33)30-22-7-4-6-21(12-22)28(35)36)23(31-32)16-37-29-13-18-9-19(14-29)11-20(10-18)15-29/h2-8,12,18-20,31H,9-11,13-16H2,1H3,(H,30,33)(H,35,36)