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

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摘 要: [4-[[(5-methyl1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl],4-nitrobenzoate,Canonical SMILES: CC1=CC(=NN1)C(=O)NN=CC2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-],InChI: InChI=1/C19H15N5O5/c1-12-10-17(22-21-12)18(25)23-20-11-13-2-8-16(9-3-13),2
[Synonyms]

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

[ Properties Computed from Structure]
Molecular Weight393.3529 [g/mol]
Molecular FormulaC19H15N5O5
XLogP4.3
H-Bond Donor2
H-Bond Acceptor8
Rotatable Bond Count6
Tautomer Count5
Exact Mass393.107319
MonoIsotopic Mass393.107319
Topological Polar Surface Area140
Heavy Atom Count29
Formal Charge0
Complexity621
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]
4-nitrobenzoate
Canonical SMILES: CC1=CC(=NN1)C(=O)NN=CC2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1/C19H15N5O5/c1-12-10-17(22-21-12)18(25)23-20-11-13-2-8-16(9-3-13)
29-19(26)14-4-6-15(7-5-14)24(27)28/h2-11H,1H3,(H,21,22)(H,23,25)/f/h21,
23H

 
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