5-(1-adamantyloxymethyl)-2-(2-methylphenyl)-5-phenyl-1H-pyrazole-4-carboxylic acid

Systemtic Name: 5-(1-adamantyloxymethyl)-2-(2-methylphenyl)-5-phenyl-1H-pyrazole-4-carboxylic acid Openeye Name: 5-(1-adamantyloxymethyl)-2-(o-tolyl)-5-phenyl-1H-pyrazole-4-carboxylic acid CAS Name: 5-(1-adamantyloxymethyl)-2-(2-methylphenyl)-5-phenyl-1H-pyrazole-4-carboxylic acid IUPAC Name: 5-(1-adamantyloxymethyl)-2-(2-methylphenyl)-5-phenyl-1H-pyrazole-4-carboxylic acid Traditional Name: 3-(1-adamantyloxymethyl)-1-(o-tolyl)-3-phenyl-3-pyrazoline-4-carboxylic acid Formula: C28H32N2O3 MolecularWeight: 444.56528

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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)O

Isomeric SMILES

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

InChI

InChI=1S/C28H32N2O3/c1-19-7-5-6-10-25(19)30-17-24(26(31)32)28(29-30,23-8-3-2-4-9-23)18-33-27-14-20-11-21(15-27)13-22(12-20)16-27/h2-10,17,20-22,29H,11-16,18H2,1H3,(H,31,32)