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摘 要:Oprea1_038660,STOCK1S-10000,ZINC00192491, N-ethyl-1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide,Canonical SMILES: CCN(C1=CC=CC=C1)C(=O)C2=NN(C=C2[N+](=O)[O-])C,InChI: InChI=1/C13H14N4O3/c1-3-16(10-7-5-4-6-8-10)13(18)12-11(17(19)20)9-15(2),14-12/h4-
[Synonyms]
Oprea1_038660
STOCK1S-10000
ZINC00192491

[Structure]
Oprea1_038660,STOCK1S-10000,ZINC00192491, N-ethyl-1-methyl-4-nitro-N-p

[ Properties Computed from Structure]
Molecular Weight274.27526 [g/mol]
Molecular FormulaC13H14N4O3
XLogP2.3
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count3
Exact Mass274.10659
MonoIsotopic Mass274.10659
Topological Polar Surface Area81.3
Heavy Atom Count20
Formal Charge0
Complexity365
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: N-ethyl-1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
Canonical SMILES: CCN(C1=CC=CC=C1)C(=O)C2=NN(C=C2[N+](=O)[O-])C
InChI: InChI=1/C13H14N4O3/c1-3-16(10-7-5-4-6-8-10)13(18)12-11(17(19)20)9-15(2)
14-12/h4-9H,3H2,1-2H3

 
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