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摘 要:Oprea1_220971,CBDivE_006479,MLS001206718,STOCK1S-02076,ZINC00192499,BAS 00614283,SMR000514778,EU-0001418,2-Methyl-4-nitro-2H-pyrazole-3-carboxylic acid (3,4-dimethyl-phenyl)-amide, N-(3,4-dimethylphenyl)-2-methyl-4-nitropyrazole-3-carboxamide,Canonic
[Synonyms]
Oprea1_220971
CBDivE_006479
MLS001206718
STOCK1S-02076
ZINC00192499
BAS 00614283
SMR000514778
EU-0001418
2-Methyl-4-nitro-2H-pyrazole-3-carboxylic acid (3,4-dimethyl-phenyl)-amide

[Structure]
Oprea1_220971,CBDivE_006479,MLS001206718,STOCK1S-02076,ZINC00192499,BA

[ Properties Computed from Structure]
Molecular Weight274.27526 [g/mol]
Molecular FormulaC13H14N4O3
XLogP2.7
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count2
Tautomer Count2
Exact Mass274.10659
MonoIsotopic Mass274.10659
Topological Polar Surface Area90.1
Heavy Atom Count20
Formal Charge0
Complexity384
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-(3,4-dimethylphenyl)-2-methyl-4-nitropyrazole-3-carboxamide
Canonical SMILES: CC1=C(C=C(C=C1)NC(=O)C2=C(C=NN2C)[N+](=O)[O-])C
InChI: InChI=1/C13H14N4O3/c1-8-4-5-10(6-9(8)2)15-13(18)12-11(17(19)20)7-14-16
(12)3/h4-7H,1-3H3,(H,15,18)/f/h15H

 
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