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[2-methoxy-4-[[(5-methyl1H-pyrazole-3-carbonyl)hydrazinylidene]methyl

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摘 要: [2-methoxy-4-[[(5-methyl1H-pyrazole-3-carbonyl)hydrazinylidene]methyl],phenyl] 3-fluorobenzoate,Canonical SMILES: CC1=CC(=NN1)C(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC(=CC=C3)F)OC,InChI: InChI=1/C20H17FN4O4/c1-12-8-16(24-23-12)19(26)25-22-11-13-6-7-17(18(9
[Synonyms]

[Structure]
 [2-methoxy-4-[[(5-methyl1H-pyrazole-3-carbonyl)hydrazinylidene]methyl

[ Properties Computed from Structure]
Molecular Weight396.371783 [g/mol]
Molecular FormulaC20H17FN4O4
XLogP4.2
H-Bond Donor2
H-Bond Acceptor8
Rotatable Bond Count7
Tautomer Count5
Exact Mass396.123383
MonoIsotopic Mass396.123383
Topological Polar Surface Area106
Heavy Atom Count29
Formal Charge0
Complexity605
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [2-methoxy-4-[[(5-methyl1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]
phenyl] 3-fluorobenzoate
Canonical SMILES: CC1=CC(=NN1)C(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC(=CC=C3)F)OC
InChI: InChI=1/C20H17FN4O4/c1-12-8-16(24-23-12)19(26)25-22-11-13-6-7-17(18(9-
13)28-2)29-20(27)14-4-3-5-15(21)10-14/h3-11H,1-2H3,(H,23,24)(H,25,
26)/f/h23,25H

 
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