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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)SC2=C(C=NN2C3=CC=C(C=C3)C(=O)O)C(=O)NC45CC6CC(C4)CC(C6)C5

Isomeric SMILES

C1CCC(CC1)SC2=C(C=NN2C3=CC=C(C=C3)C(=O)O)C(=O)NC45CC6CC(C4)CC(C6)C5

InChI

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