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[4-[[(5-methyl1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl],3

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摘 要: [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,InChI: InChI=1/C19H15FN4O3/c1-12-9-17(23-22-12)18(25)24-21-11-13-5-7-16(8-6-13),27-19(26)14
[Synonyms]

[Structure]
 [4-[[(5-methyl1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl],3

[ Properties Computed from Structure]
Molecular Weight366.345803 [g/mol]
Molecular FormulaC19H15FN4O3
XLogP4.6
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count5
Exact Mass366.112819
MonoIsotopic Mass366.112819
Topological Polar Surface Area96.4
Heavy Atom Count27
Formal Charge0
Complexity551
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: [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
InChI: InChI=1/C19H15FN4O3/c1-12-9-17(23-22-12)18(25)24-21-11-13-5-7-16(8-6-13)
27-19(26)14-3-2-4-15(20)10-14/h2-11H,1H3,(H,22,23)(H,24,25)/f/h22,24H

 
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