HRH

(4~{S})-5-(3-chloranyl-2-fluoranyl-phenyl)-4-(4-chloranyl-2-methyl-phenyl)-3-propan-2-yl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one

Created: 2018-12-18
Last modified:  2019-05-15

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count1
Bond Count49
Aromatic Bond Count17
2D diagram of HRH
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(4~{S})-5-(3-chloranyl-2-fluoranyl-phenyl)-4-(4-chloranyl-2-methyl-phenyl)-3-propan-2-yl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
Systematic Name (OpenEye OEToolkits)(4~{S})-5-(3-chloranyl-2-fluoranyl-phenyl)-4-(4-chloranyl-2-methyl-phenyl)-3-propan-2-yl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
FormulaC21 H18 Cl2 F N3 O
Molecular Weight418.292
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)c1n[nH]c2C(=O)N([CH](c3ccc(Cl)cc3C)c12)c4cccc(Cl)c4F
SMILESOpenEye OEToolkits2.0.6Cc1cc(ccc1C2c3c([nH]nc3C(C)C)C(=O)N2c4cccc(c4F)Cl)Cl
Canonical SMILESCACTVS3.385 CC(C)c1n[nH]c2C(=O)N([C@@H](c3ccc(Cl)cc3C)c12)c4cccc(Cl)c4F
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1cc(ccc1[C@H]2c3c([nH]nc3C(C)C)C(=O)N2c4cccc(c4F)Cl)Cl
InChIInChI1.03 InChI=1S/C21H18Cl2FN3O/c1-10(2)18-16-19(26-25-18)21(28)27(15-6-4-5-14(23)17(15)24)20(16)13-8-7-12(22)9-11(13)3/h4-10,20H,1-3H3,(H,25,26)/t20-/m0/s1
InChIKeyInChI1.03 YQYGNXBWYDOKTG-FQEVSTJZSA-N

Related Resource References

Resource NameReference
PubChem 138753249