HK5

4-[6-(1H-imidazol-1-ylmethyl)-7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]benzonitrile

Created:2012-07-02
Last modified:  2012-07-02

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count0
Bond Count49
Aromatic Bond Count22
2D diagram of HK5

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Chemical Component Summary

Name4-[6-(1H-imidazol-1-ylmethyl)-7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]benzonitrile
Systematic Name (OpenEye OEToolkits)4-[6-(imidazol-1-ylmethyl)-7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]benzenecarbonitrile
FormulaC22 H17 N5 O
Molecular Weight367.403
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#Cc1ccc(cc1)c2c4c(nn2)c3cc(OC)c(cc3C4)Cn5ccnc5
SMILESCACTVS3.370COc1cc2c(Cc3c([nH]nc23)c4ccc(cc4)C#N)cc1Cn5ccnc5
SMILESOpenEye OEToolkits1.7.6COc1cc-2c(cc1Cn3ccnc3)Cc4c2n[nH]c4c5ccc(cc5)C#N
Canonical SMILESCACTVS3.370 COc1cc2c(Cc3c([nH]nc23)c4ccc(cc4)C#N)cc1Cn5ccnc5
Canonical SMILESOpenEye OEToolkits1.7.6 COc1cc-2c(cc1Cn3ccnc3)Cc4c2n[nH]c4c5ccc(cc5)C#N
InChIInChI1.03 InChI=1S/C22H17N5O/c1-28-20-10-18-16(8-17(20)12-27-7-6-24-13-27)9-19-21(25-26-22(18)19)15-4-2-14(11-23)3-5-15/h2-8,10,13H,9,12H2,1H3,(H,25,26)
InChIKeyInChI1.03 XEPCYHKWASJTHM-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL247396
PubChem 23661658
ChEMBL CHEMBL247396