General Information of the Compound
| Compound ID |
CP0449894
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| Compound Name |
methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-2-(2-phenylethyl)pyrazole-3-carboxylate
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| Structure |
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| Formula |
C21H20N4O5S
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| Molecular Weight |
440.481
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| Canonical SMILES |
COC(=O)c1c(NC(=O)CSc2ccc(cc2)[N+]([O-])=O)cnn1CCc1ccccc1
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| InChI |
InChI=1S/C21H20N4O5S/c1-30-21(27)20-18(13-22-24(20)12-11-15-5-3-2-4-6-15)23-19(26)14-31-17-9-7-16(8-10-17)25(28)29/h2-10,13H,11-12,14H2,1H3,(H,23,26)
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| InChIKey |
HRNHDIVPSSXCAR-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound