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Oprea1_152097,Oprea1_242866,MLS000569056,BAS 00669228,SMR000175772,ST5

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摘 要:Oprea1_152097,Oprea1_242866,MLS000569056,BAS 00669228,SMR000175772,ST5237379,AK-968/36929050,1-Methyl-4-nitro-1H-pyrazole-3-carboxylic acid (3-nitro-5-phenoxy-phenyl)-amide, 1-methyl-4-nitro-N-[3-nitro-5-(phenoxy)phenyl]pyrazole-3-carboxamide,Canonic
[Synonyms]
Oprea1_152097
Oprea1_242866
MLS000569056
BAS 00669228
SMR000175772
ST5237379
AK-968/36929050
1-Methyl-4-nitro-1H-pyrazole-3-carboxylic acid (3-nitro-5-phenoxy-phenyl)-amide

[Structure]
Oprea1_152097,Oprea1_242866,MLS000569056,BAS 00669228,SMR000175772,ST5

[ Properties Computed from Structure]
Molecular Weight383.31502 [g/mol]
Molecular FormulaC17H13N5O6
XLogP3.1
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count4
Tautomer Count2
Exact Mass383.086583
MonoIsotopic Mass383.086583
Topological Polar Surface Area142
Heavy Atom Count28
Formal Charge0
Complexity588
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-methyl-4-nitro-N-[3-nitro-5-(phenoxy)phenyl]pyrazole-3-carboxamide
Canonical SMILES: CN1C=C(C(=N1)C(=O)NC2=CC(=CC(=C2)OC3=CC=CC=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI: InChI=1/C17H13N5O6/c1-20-10-15(22(26)27)16(19-20)17(23)18-11-7-12(21(24)
25)9-14(8-11)28-13-5-3-2-4-6-13/h2-10H,1H3,(H,18,23)/f/h18H

 
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