Free Chemical Databases
-
[Synonyms]
NSC638038
AIDS136470
AIDS-136470
NCI60_012659
1-((4-Chlorophenoxy)acetyl)-3-(5-(hydroxy(oxido)amino)-2-furyl)-5-phenyl-4,5-dihydro-1H-pyrazol-5-ol
[Structure]
[ Properties Computed from Structure]
Molecular Weight 441.82124 [g/mol] Molecular Formula C21H16ClN3O6 XLogP 4.1 H-Bond Donor 1 H-Bond Acceptor 7 Rotatable Bond Count 5 Exact Mass 441.072763 MonoIsotopic Mass 441.072763 Topological Polar Surface Area 118 Heavy Atom Count 31 Formal Charge 0 Complexity 702 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 1 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 2-(4-chlorophenoxy)-1-[5-hydroxy-3-(5-nitrofuran-2-yl)-5-phenyl-4H-
pyrazol-1-yl]ethanone
Canonical SMILES: C1C(=NN(C1(C2=CC=CC=C2)O)C(=O)COC3=CC=C(C=C3)Cl)C4=CC=C(O4)[N+](=O)[O-]
InChI: InChI=1/C21H16ClN3O6/c22-15-6-8-16(9-7-15)30-13-19(26)24-21(27,
14-4-2-1-3-5-14)12-17(23-24)18-10-11-20(31-18)25(28)29/h1-11,27H,12-13H2
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