4-[3-(1-adamantylmethylcarbamoyl)-4-chloranyl-phenyl]-1-methyl-pyrazole-3-carboxylic acid

Systemtic Name: 4-[3-(1-adamantylmethylcarbamoyl)-4-chloranyl-phenyl]-1-methyl-pyrazole-3-carboxylic acid Openeye Name: 4-[3-(1-adamantylmethylcarbamoyl)-4-chloro-phenyl]-1-methyl-pyrazole-3-carboxylic acid CAS Name: 4-[3-[(1-adamantylmethylamino)-oxomethyl]-4-chlorophenyl]-1-methyl-3-pyrazolecarboxylic acid IUPAC Name: 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-1-methylpyrazole-3-carboxylic acid Traditional Name: 4-[3-(1-adamantylmethylcarbamoyl)-4-chloro-phenyl]-1-methyl-pyrazole-3-carboxylic acid Formula: C23H26ClN3O3 MolecularWeight: 427.92384

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C(=N1)C(=O)O)C2=CC(=C(C=C2)Cl)C(=O)NCC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CN1C=C(C(=N1)C(=O)O)C2=CC(=C(C=C2)Cl)C(=O)NCC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C23H26ClN3O3/c1-27-11-18(20(26-27)22(29)30)16-2-3-19(24)17(7-16)21(28)25-12-23-8-13-4-14(9-23)6-15(5-13)10-23/h2-3,7,11,13-15H,4-6,8-10,12H2,1H3,(H,25,28)(H,29,30)