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

Systemtic Name: 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]azepane Openeye Name: 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]azepane CAS Name: 4-[3-(4-chlorophenyl)-4-(2-methylsulfonyl-4-pyrimidinyl)-1H-pyrazol-5-yl]azepane IUPAC Name: 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]azepane Traditional Name: 4-[3-(4-chlorophenyl)-4-(2-mesylpyrimidin-4-yl)-1H-pyrazol-5-yl]azepane Formula: C20H22ClN5O2S MolecularWeight: 431.93898

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=NC=CC(=N1)C2=C(NN=C2C3=CC=C(C=C3)Cl)C4CCCNCC4

Isomeric SMILES

CS(=O)(=O)C1=NC=CC(=N1)C2=C(NN=C2C3=CC=C(C=C3)Cl)C4CCCNCC4

InChI

InChI=1S/C20H22ClN5O2S/c1-29(27,28)20-23-12-9-16(24-20)17-18(13-3-2-10-22-11-8-13)25-26-19(17)14-4-6-15(21)7-5-14/h4-7,9,12-13,22H,2-3,8,10-11H2,1H3,(H,25,26)