9S0

(4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

Created: 2018-07-05
Last modified:  2019-07-03

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count1
Bond Count46
Aromatic Bond Count11
2D diagram of 9S0
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Chemical Component Summary

Name(4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
Systematic Name (OpenEye OEToolkits)(4~{R})-6-azanyl-4-(3-methoxy-5-nitro-4-oxidanyl-phenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
FormulaC17 H17 N5 O5
Molecular Weight371.347
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O2c3c(C(c1cc(OC)c(c(c1)N(=O)=O)O)C(=C2N)C#N)c(CCC)nn3
SMILESCACTVS3.385CCCc1n[nH]c2OC(=C(C#N)[CH](c3cc(OC)c(O)c(c3)[N](=O)=O)c12)N
SMILESOpenEye OEToolkits2.0.6CCCc1c2c([nH]n1)OC(=C(C2c3cc(c(c(c3)OC)O)N(=O)=O)C#N)N
Canonical SMILESCACTVS3.385 CCCc1n[nH]c2OC(=C(C#N)[C@H](c3cc(OC)c(O)c(c3)[N](=O)=O)c12)N
Canonical SMILESOpenEye OEToolkits2.0.6 CCCc1c2c([nH]n1)OC(=C([C@@H]2c3cc(c(c(c3)OC)O)N(=O)=O)C#N)N
InChIInChI1.03 InChI=1S/C17H17N5O5/c1-3-4-10-14-13(9(7-18)16(19)27-17(14)21-20-10)8-5-11(22(24)25)15(23)12(6-8)26-2/h5-6,13,23H,3-4,19H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyInChI1.03 RWKXJNWNTFOJQN-ZDUSSCGKSA-N

Related Resource References

Resource NameReference
PubChem 1721374