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

Systemtic Name: 4-[4-(4-fluorophenyl)-2-methyl-3-(2-methylsulfanylpyrimidin-4-yl)-5-oxidanylidene-pyrazol-1-yl]piperidine-1-carboxylic acid Openeye Name: 4-[4-(4-fluorophenyl)-2-methyl-3-(2-methylsulfanylpyrimidin-4-yl)-5-oxo-pyrazol-1-yl]piperidine-1-carboxylic acid CAS Name: 4-[4-(4-fluorophenyl)-2-methyl-3-[2-(methylthio)-4-pyrimidinyl]-5-oxo-1-pyrazolyl]-1-piperidinecarboxylic acid IUPAC Name: 4-[4-(4-fluorophenyl)-2-methyl-3-(2-methylsulfanylpyrimidin-4-yl)-5-oxopyrazol-1-yl]piperidine-1-carboxylic acid Traditional Name: 4-[4-(4-fluorophenyl)-5-keto-2-methyl-3-[2-(methylthio)pyrimidin-4-yl]-3-pyrazolin-1-yl]piperidine-1-carboxylic acid Formula: C21H22FN5O3S MolecularWeight: 443.494483

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22FN5O3S/c1-25-18(16-7-10-23-20(24-16)31-2)17(13-3-5-14(22)6-4-13)19(28)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)