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CBMicro_006964,ZINC01196832,BIM-0006870.P001,EU-0003360, 1-(4-iodophen

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摘 要:CBMicro_006964,ZINC01196832,BIM-0006870.P001,EU-0003360, 1-(4-iodophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole,Canonical SMILES: CC1=C(C(=NN1C2=CC=C(C=C2)I)C)C3=CC(=CC=C3)[N+](=O)[O-],InChI: InChI=1/C17H14IN3O2/c1-11-17(13-4-3-5-16(10-13)21(22)23)1
[Synonyms]
CBMicro_006964
ZINC01196832
BIM-0006870.P001
EU-0003360

[Structure]
CBMicro_006964,ZINC01196832,BIM-0006870.P001,EU-0003360, 1-(4-iodophen

[ Properties Computed from Structure]
Molecular Weight419.21643 [g/mol]
Molecular FormulaC17H14IN3O2
XLogP5.4
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count2
Exact Mass419.01307
MonoIsotopic Mass419.01307
Topological Polar Surface Area61
Heavy Atom Count23
Formal Charge0
Complexity423
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-(4-iodophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
Canonical SMILES: CC1=C(C(=NN1C2=CC=C(C=C2)I)C)C3=CC(=CC=C3)[N+](=O)[O-]
InChI: InChI=1/C17H14IN3O2/c1-11-17(13-4-3-5-16(10-13)21(22)23)12(2)20(19-11)
15-8-6-14(18)7-9-15/h3-10H,1-2H3

 
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