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

Systemtic Name: 3-[[3-(1-adamantyloxymethyl)-1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]benzoic acid Openeye Name: 3-[[3-(1-adamantyloxymethyl)-1-(o-tolyl)pyrazole-4-carbonyl]amino]benzoic acid CAS Name: 3-[[[3-(1-adamantyloxymethyl)-1-(2-methylphenyl)-4-pyrazolyl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[3-(1-adamantyloxymethyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]amino]benzoic acid Traditional Name: 3-[[3-(1-adamantyloxymethyl)-1-(o-tolyl)pyrazole-4-carbonyl]amino]benzoic acid Formula: C29H31N3O4 MolecularWeight: 485.57414

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H31N3O4/c1-18-5-2-3-8-26(18)32-16-24(27(33)30-23-7-4-6-22(12-23)28(34)35)25(31-32)17-36-29-13-19-9-20(14-29)11-21(10-19)15-29/h2-8,12,16,19-21H,9-11,13-15,17H2,1H3,(H,30,33)(H,34,35)