[2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-pyrazol-3-yl] adamantane-1-carboxylate

Systemtic Name: [2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-pyrazol-3-yl] adamantane-1-carboxylate Openeye Name: [2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-pyrazol-3-yl] adamantane-1-carboxylate CAS Name: 1-adamantanecarboxylic acid [2-tert-butyl-4-[(4-chlorophenyl)thio]-5-methyl-3-pyrazolyl] ester IUPAC Name: [2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-3-yl] adamantane-1-carboxylate Traditional Name: adamantane-1-carboxylic acid [2-tert-butyl-4-[(4-chlorophenyl)thio]-5-methyl-pyrazol-3-yl] ester Formula: C25H31ClN2O2S MolecularWeight: 459.04384

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1SC2=CC=C(C=C2)Cl)OC(=O)C34CC5CC(C3)CC(C5)C4)C(C)(C)C

Isomeric SMILES

CC1=NN(C(=C1SC2=CC=C(C=C2)Cl)OC(=O)C34CC5CC(C3)CC(C5)C4)C(C)(C)C

InChI

InChI=1S/C25H31ClN2O2S/c1-15-21(31-20-7-5-19(26)6-8-20)22(28(27-15)24(2,3)4)30-23(29)25-12-16-9-17(13-25)11-18(10-16)14-25/h5-8,16-18H,9-14H2,1-4H3