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5-phenyl-N-(1H-pyrrol-2-ylmethylideneamino)-2H-pyrazole-3-carboxamide

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摘 要: 5-phenyl-N-(1H-pyrrol-2-ylmethylideneamino)-2H-pyrazole-3-carboxamide,Canonical SMILES: C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NN=CC3=CC=CN3,InChI: InChI=1/C15H13N5O/c21-15(20-17-10-12-7-4-8-16-12)14-9-13(18-19-14)11-5-,2-1-3-6-11/h1-10,16H,(H,18,19)(H,20,21)
[Synonyms]

[Structure]
 5-phenyl-N-(1H-pyrrol-2-ylmethylideneamino)-2H-pyrazole-3-carboxamide

[ Properties Computed from Structure]
Molecular Weight279.29662 [g/mol]
Molecular FormulaC15H13N5O
XLogP3.4
H-Bond Donor3
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count11
Exact Mass279.11201
MonoIsotopic Mass279.11201
Topological Polar Surface Area85.9
Heavy Atom Count21
Formal Charge0
Complexity380
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: 5-phenyl-N-(1H-pyrrol-2-ylmethylideneamino)-2H-pyrazole-3-carboxamide
Canonical SMILES: C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NN=CC3=CC=CN3
InChI: InChI=1/C15H13N5O/c21-15(20-17-10-12-7-4-8-16-12)14-9-13(18-19-14)11-5-
2-1-3-6-11/h1-10,16H,(H,18,19)(H,20,21)/f/h19-20H

 
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