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4-(furan-2-ylmethyliminomethyl)-2-(4-nitrophenyl)-5-(trifluoromethyl)

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摘 要: 4-(furan-2-ylmethyliminomethyl)-2-(4-nitrophenyl)-5-(trifluoromethyl)-,1H-pyrazol-3-one,Canonical SMILES: C1=COC(=C1)CN=CC2=C(NN(C2=O)C3=CC=C(C=C3)[N+](=O)[O-])C(F)(F)F,InChI: InChI=1/C16H11F3N4O4/c17-16(18,,19)14-13(9-20-8-12-2-1-7-27-12)15(24)22(2
[Synonyms]

[Structure]
 4-(furan-2-ylmethyliminomethyl)-2-(4-nitrophenyl)-5-(trifluoromethyl)

[ Properties Computed from Structure]
Molecular Weight380.27815 [g/mol]
Molecular FormulaC16H11F3N4O4
XLogP2
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count4
Tautomer Count4
Exact Mass380.073239
MonoIsotopic Mass380.073239
Topological Polar Surface Area101
Heavy Atom Count27
Formal Charge0
Complexity651
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: 4-(furan-2-ylmethyliminomethyl)-2-(4-nitrophenyl)-5-(trifluoromethyl)-
1H-pyrazol-3-one
Canonical SMILES: C1=COC(=C1)CN=CC2=C(NN(C2=O)C3=CC=C(C=C3)[N+](=O)[O-])C(F)(F)F
InChI: InChI=1/C16H11F3N4O4/c17-16(18,
19)14-13(9-20-8-12-2-1-7-27-12)15(24)22(21-14)10-3-5-11(6-4-10)23(25)26/
h1-7,9,21H,8H2/b20-9+

 
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