4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]-3-methyl-benzoic acid

Systemtic Name: 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]-3-methyl-benzoic acid Openeye Name: 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]-3-methyl-benzoic acid CAS Name: 4-[4-[(2-adamantylamino)-oxomethyl]-5-tert-butyl-1-pyrazolyl]-3-methylbenzoic acid IUPAC Name: 4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]-3-methylbenzoic acid Traditional Name: 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]-3-methyl-benzoic acid Formula: C26H33N3O3 MolecularWeight: 435.55852

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)O)N2C(=C(C=N2)C(=O)NC3C4CC5CC(C4)CC3C5)C(C)(C)C

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)O)N2C(=C(C=N2)C(=O)NC3C4CC5CC(C4)CC3C5)C(C)(C)C

InChI

InChI=1S/C26H33N3O3/c1-14-7-17(25(31)32)5-6-21(14)29-23(26(2,3)4)20(13-27-29)24(30)28-22-18-9-15-8-16(11-18)12-19(22)10-15/h5-7,13,15-16,18-19,22H,8-12H2,1-4H3,(H,28,30)(H,31,32)