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437

Summary
Name:1-{3-tert-butyl-1-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl}-3-naphthalen-1-ylurea
Formula:C25 H26 N4 O2
Formal charge:0
Formula weight:414.5 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-{3-tert-butyl-1-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl}-3-naphthalen-1-ylurea
OpenEye OEToolkits1.7.61-[5-tert-butyl-2-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]-3-naphthalen-1-yl-urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc2c1ccccc1ccc2)Nc4cc(nn4c3ccc(cc3)CO)C(C)(C)C
InChIInChI1.03InChI=1S/C25H26N4O2/c1-25(2,3)22-15-23(29(28-22)19-13-11-17(16-30)12-14-19)27-24(31)26-21-10-6-8-18-7-4-5-9-20(18)21/h4-15,30H,16H2,1-3H3,(H2,26,27,31)
InChIKeyInChI1.03MKYJHFRHAZBFKJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(n1)c4ccc(CO)cc4
SMILESCACTVS3.370CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(n1)c4ccc(CO)cc4
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(C)(C)c1cc(n(n1)c2ccc(cc2)CO)NC(=O)Nc3cccc4c3cccc4
SMILESOpenEye OEToolkits1.7.6CC(C)(C)c1cc(n(n1)c2ccc(cc2)CO)NC(=O)Nc3cccc4c3cccc4

225681

PDB entries from 2024-10-02

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