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ZINC00881159 N-[[5-(4-iodophenyl)furan-2-yl]methylideneamino]-5-methyl

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摘 要:ZINC00881159 N-[[5-(4-iodophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-,carboxamide,Canonical SMILES: CC1=CC(=NN1)C(=O)NN=CC2=CC=C(O2)C3=CC=C(C=C3)I,InChI: InChI=1/C16H13IN4O2/c1-10-8-14(20-19-10)16(22)21-18-9-13-6-7-15(23-13),11-2-4-12
[Synonyms]
ZINC00881159
[Structure]
ZINC00881159 N-[[5-(4-iodophenyl)furan-2-yl]methylideneamino]-5-methyl

[ Properties Computed from Structure]
Molecular Weight420.20449 [g/mol]
Molecular FormulaC16H13IN4O2
XLogP4.6
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count5
Exact Mass420.008319
MonoIsotopic Mass420.008319
Topological Polar Surface Area83.3
Heavy Atom Count23
Formal Charge0
Complexity440
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-[[5-(4-iodophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-
carboxamide
Canonical SMILES: CC1=CC(=NN1)C(=O)NN=CC2=CC=C(O2)C3=CC=C(C=C3)I
InChI: InChI=1/C16H13IN4O2/c1-10-8-14(20-19-10)16(22)21-18-9-13-6-7-15(23-13)
11-2-4-12(17)5-3-11/h2-9H,1H3,(H,19,20)(H,21,22)/f/h19,21H

 
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