4-[4-(2-adamantylcarbamoyl)-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid

Systemtic Name: 4-[4-(2-adamantylcarbamoyl)-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid Openeye Name: 4-[4-(2-adamantylcarbamoyl)-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid CAS Name: 4-[4-[(2-adamantylamino)-oxomethyl]-5-(trifluoromethyl)-1-pyrazolyl]benzoic acid IUPAC Name: 4-[4-(2-adamantylcarbamoyl)-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid Traditional Name: 4-[4-(2-adamantylcarbamoyl)-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid Formula: C22H22F3N3O3 MolecularWeight: 433.42359

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)C3NC(=O)C4=C(N(N=C4)C5=CC=C(C=C5)C(=O)O)C(F)(F)F

Isomeric SMILES

C1C2CC3CC1CC(C2)C3NC(=O)C4=C(N(N=C4)C5=CC=C(C=C5)C(=O)O)C(F)(F)F

InChI

InChI=1S/C22H22F3N3O3/c23-22(24,25)19-17(10-26-28(19)16-3-1-13(2-4-16)21(30)31)20(29)27-18-14-6-11-5-12(8-14)9-15(18)7-11/h1-4,10-12,14-15,18H,5-9H2,(H,27,29)(H,30,31)