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ZINC00529431,ZINC02368710, N-[(3-bromophenyl)methylideneamino]-5-cyclo

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摘 要:ZINC00529431,ZINC02368710, N-[(3-bromophenyl)methylideneamino]-5-cyclopropyl-1H-pyrazole-3-,carboxamide,Canonical SMILES: C1CC1C2=CC(=NN2)C(=O)NN=CC3=CC(=CC=C3)Br,InChI: InChI=1/C14H13BrN4O/c15-11-3-1-2-9(6-11)8-16-19-14(20)13-7-12(17-18-13),10-4-5-1
[Synonyms]
ZINC00529431
ZINC02368710

[Structure]
ZINC00529431,ZINC02368710, N-[(3-bromophenyl)methylideneamino]-5-cyclo

[ Properties Computed from Structure]
Molecular Weight333.18322 [g/mol]
Molecular FormulaC14H13BrN4O
XLogP3.9
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count5
Exact Mass332.027274
MonoIsotopic Mass332.027274
Topological Polar Surface Area70.1
Heavy Atom Count20
Formal Charge0
Complexity385
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: N-[(3-bromophenyl)methylideneamino]-5-cyclopropyl-1H-pyrazole-3-
carboxamide
Canonical SMILES: C1CC1C2=CC(=NN2)C(=O)NN=CC3=CC(=CC=C3)Br
InChI: InChI=1/C14H13BrN4O/c15-11-3-1-2-9(6-11)8-16-19-14(20)13-7-12(17-18-13)
10-4-5-10/h1-3,6-8,10H,4-5H2,(H,17,18)(H,19,20)/f/h17,19H

 
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