tert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]azepane-1-carboxylate

Systemtic Name: tert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]azepane-1-carboxylate Openeye Name: tert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]azepane-1-carboxylate CAS Name: 4-[3-(4-chlorophenyl)-4-(2-methylsulfonyl-4-pyrimidinyl)-1H-pyrazol-5-yl]-1-azepanecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]azepane-1-carboxylate Traditional Name: 4-[3-(4-chlorophenyl)-4-(2-mesylpyrimidin-4-yl)-1H-pyrazol-5-yl]azepane-1-carboxylic acid tert-butyl ester Formula: C25H30ClN5O4S MolecularWeight: 532.0548

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCC(CC1)C2=C(C(=NN2)C3=CC=C(C=C3)Cl)C4=NC(=NC=C4)S(=O)(=O)C

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCC(CC1)C2=C(C(=NN2)C3=CC=C(C=C3)Cl)C4=NC(=NC=C4)S(=O)(=O)C

InChI

InChI=1S/C25H30ClN5O4S/c1-25(2,3)35-24(32)31-14-5-6-16(12-15-31)21-20(19-11-13-27-23(28-19)36(4,33)34)22(30-29-21)17-7-9-18(26)10-8-17/h7-11,13,16H,5-6,12,14-15H2,1-4H3,(H,29,30)