03C
[5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone
Created: | 2010-11-09 |
Last modified: | 2011-06-04 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 57 |
Chiral Atom Count | 0 |
Bond Count | 60 |
Aromatic Bond Count | 18 |
Chemical Component Summary | |
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Name | [5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone |
Systematic Name (OpenEye OEToolkits) | [5-azanyl-1-(2-methylphenyl)pyrazol-4-yl]-[3-(1-methylsulfonylpiperidin-4-yl)phenyl]methanone |
Formula | C23 H26 N4 O3 S |
Molecular Weight | 438.543 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=S(=O)(N4CCC(c3cccc(C(=O)c1c(N)n(nc1)c2ccccc2C)c3)CC4)C |
SMILES | CACTVS | 3.370 | Cc1ccccc1n2ncc(c2N)C(=O)c3cccc(c3)C4CCN(CC4)[S](C)(=O)=O |
SMILES | OpenEye OEToolkits | 1.7.0 | Cc1ccccc1n2c(c(cn2)C(=O)c3cccc(c3)C4CCN(CC4)S(=O)(=O)C)N |
Canonical SMILES | CACTVS | 3.370 | Cc1ccccc1n2ncc(c2N)C(=O)c3cccc(c3)C4CCN(CC4)[S](C)(=O)=O |
Canonical SMILES | OpenEye OEToolkits | 1.7.0 | Cc1ccccc1n2c(c(cn2)C(=O)c3cccc(c3)C4CCN(CC4)S(=O)(=O)C)N |
InChI | InChI | 1.03 | InChI=1S/C23H26N4O3S/c1-16-6-3-4-9-21(16)27-23(24)20(15-25-27)22(28)19-8-5-7-18(14-19)17-10-12-26(13-11-17)31(2,29)30/h3-9,14-15,17H,10-13,24H2,1-2H3 |
InChIKey | InChI | 1.03 | KOCQZKPUMDARNV-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 49835964 |