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

Systemtic Name: 4-[4-(2-adamantylcarbamoyl)-5-cyclohexylsulfanyl-pyrazol-1-yl]benzoic acid Openeye Name: 4-[4-(2-adamantylcarbamoyl)-5-cyclohexylsulfanyl-pyrazol-1-yl]benzoic acid CAS Name: 4-[4-[(2-adamantylamino)-oxomethyl]-5-(cyclohexylthio)-1-pyrazolyl]benzoic acid IUPAC Name: 4-[4-(2-adamantylcarbamoyl)-5-cyclohexylsulfanylpyrazol-1-yl]benzoic acid Traditional Name: 4-[4-(2-adamantylcarbamoyl)-5-(cyclohexylthio)pyrazol-1-yl]benzoic acid Formula: C27H33N3O3S MolecularWeight: 479.63422

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)SC2=C(C=NN2C3=CC=C(C=C3)C(=O)O)C(=O)NC4C5CC6CC(C5)CC4C6

Isomeric SMILES

C1CCC(CC1)SC2=C(C=NN2C3=CC=C(C=C3)C(=O)O)C(=O)NC4C5CC6CC(C5)CC4C6

InChI

InChI=1S/C27H33N3O3S/c31-25(29-24-19-11-16-10-17(13-19)14-20(24)12-16)23-15-28-30(21-8-6-18(7-9-21)27(32)33)26(23)34-22-4-2-1-3-5-22/h6-9,15-17,19-20,22,24H,1-5,10-14H2,(H,29,31)(H,32,33)