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

Systemtic Name: 4-[4-(2-adamantylcarbamoyl)-5-propylsulfanyl-pyrazol-1-yl]-2-methoxy-benzoic acid Openeye Name: 4-[4-(2-adamantylcarbamoyl)-5-propylsulfanyl-pyrazol-1-yl]-2-methoxy-benzoic acid CAS Name: 4-[4-[(2-adamantylamino)-oxomethyl]-5-(propylthio)-1-pyrazolyl]-2-methoxybenzoic acid IUPAC Name: 4-[4-(2-adamantylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]-2-methoxybenzoic acid Traditional Name: 4-[4-(2-adamantylcarbamoyl)-5-(propylthio)pyrazol-1-yl]-2-methoxy-benzoic acid Formula: C25H31N3O4S MolecularWeight: 469.59634

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=C(C=NN1C2=CC(=C(C=C2)C(=O)O)OC)C(=O)NC3C4CC5CC(C4)CC3C5

Isomeric SMILES

CCCSC1=C(C=NN1C2=CC(=C(C=C2)C(=O)O)OC)C(=O)NC3C4CC5CC(C4)CC3C5

InChI

InChI=1S/C25H31N3O4S/c1-3-6-33-24-20(13-26-28(24)18-4-5-19(25(30)31)21(12-18)32-2)23(29)27-22-16-8-14-7-15(10-16)11-17(22)9-14/h4-5,12-17,22H,3,6-11H2,1-2H3,(H,27,29)(H,30,31)