General Information of the Compound
| Compound ID |
CP0513982
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| Compound Name |
methyl 2-[1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)pyrazole-3-carbonyl]piperidin-4-yl]benzoate
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| Structure |
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| Formula |
C31H26Cl2N4O3
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| Molecular Weight |
573.48
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| Canonical SMILES |
COC(=O)c1ccccc1C1CCN(CC1)C(=O)c1nn(c(c1CC#N)-c1ccc(Cl)cc1)-c1ccccc1Cl
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| InChI |
InChI=1S/C31H26Cl2N4O3/c1-40-31(39)24-7-3-2-6-23(24)20-15-18-36(19-16-20)30(38)28-25(14-17-34)29(21-10-12-22(32)13-11-21)37(35-28)27-9-5-4-8-26(27)33/h2-13,20H,14-16,18-19H2,1H3
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| InChIKey |
XLSLDHILMMPKDR-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