4-[4-(4-fluorophenyl)-2-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-3-oxidanylidene-pyrazol-1-yl]piperidine-1-carboxylic acid

Systemtic Name: 4-[4-(4-fluorophenyl)-2-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-3-oxidanylidene-pyrazol-1-yl]piperidine-1-carboxylic acid Openeye Name: 4-[4-(4-fluorophenyl)-2-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-3-oxo-pyrazol-1-yl]piperidine-1-carboxylic acid CAS Name: 4-[4-(4-fluorophenyl)-2-methyl-5-(2-methylsulfonyl-4-pyrimidinyl)-3-oxo-1-pyrazolyl]-1-piperidinecarboxylic acid IUPAC Name: 4-[4-(4-fluorophenyl)-2-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-3-oxopyrazol-1-yl]piperidine-1-carboxylic acid Traditional Name: 4-[4-(4-fluorophenyl)-3-keto-5-(2-mesylpyrimidin-4-yl)-2-methyl-3-pyrazolin-1-yl]piperidine-1-carboxylic acid Formula: C21H22FN5O5S MolecularWeight: 475.493283

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C(=C(N1C2CCN(CC2)C(=O)O)C3=NC(=NC=C3)S(=O)(=O)C)C4=CC=C(C=C4)F

Isomeric SMILES

CN1C(=O)C(=C(N1C2CCN(CC2)C(=O)O)C3=NC(=NC=C3)S(=O)(=O)C)C4=CC=C(C=C4)F

InChI

InChI=1S/C21H22FN5O5S/c1-25-19(28)17(13-3-5-14(22)6-4-13)18(16-7-10-23-20(24-16)33(2,31)32)27(25)15-8-11-26(12-9-15)21(29)30/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,29,30)