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

Systemtic Name: [4-(4-chlorophenyl)sulfanyl-5-methyl-2-phenyl-pyrazol-3-yl] adamantane-1-carboxylate Openeye Name: [4-(4-chlorophenyl)sulfanyl-5-methyl-2-phenyl-pyrazol-3-yl] adamantane-1-carboxylate CAS Name: 1-adamantanecarboxylic acid [4-[(4-chlorophenyl)thio]-5-methyl-2-phenyl-3-pyrazolyl] ester IUPAC Name: [4-(4-chlorophenyl)sulfanyl-5-methyl-2-phenylpyrazol-3-yl] adamantane-1-carboxylate Traditional Name: adamantane-1-carboxylic acid [4-[(4-chlorophenyl)thio]-5-methyl-2-phenyl-pyrazol-3-yl] ester Formula: C27H27ClN2O2S MolecularWeight: 479.03348

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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)C6=CC=CC=C6

Isomeric SMILES

CC1=NN(C(=C1SC2=CC=C(C=C2)Cl)OC(=O)C34CC5CC(C3)CC(C5)C4)C6=CC=CC=C6

InChI

InChI=1S/C27H27ClN2O2S/c1-17-24(33-23-9-7-21(28)8-10-23)25(30(29-17)22-5-3-2-4-6-22)32-26(31)27-14-18-11-19(15-27)13-20(12-18)16-27/h2-10,18-20H,11-16H2,1H3