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T0510-2410,,, :Molecular Weight445.872783 [g/mol]Molecular FormulaC2

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摘 要:T0510-2410,,, :Molecular Weight445.872783 [g/mol]Molecular FormulaC25H17ClFN3O2XLogP6.1H-Bond Donor1H-Bond Acceptor5Rotatable Bond Count4Tautomer Count2Exact Mass445.099333MonoIsotopic Mass445.099333Topological Polar Surface Area56.2Heavy Atom Coun
[Synonyms]
T0510-2410


Properties Computed from Structure:Molecular Weight445.872783 [g/mol]Molecular FormulaC25H17ClFN3O2XLogP6.1H-Bond Donor1H-Bond Acceptor5Rotatable Bond Count4Tautomer Count2Exact Mass445.099333MonoIsotopic Mass445.099333Topological Polar Surface Area56.2Heavy Atom Count32Formal Charge0Complexity715Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (3Z)-5-chloro-3-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]
methylidene]-1H-indol-2-one
Canonical SMILES: CC1=NN(C(=C1C=C2C3=C(C=CC(=C3)Cl)NC2=O)OC4=CC(=CC=C4)F)C5=CC=CC=C5
Isomeric SMILES: CC1=NN(C(=C1\C=C/2\C3=C(C=CC(=C3)Cl)NC2=O)OC4=CC(=CC=C4)F)C5=CC=CC=C5
InChI: InChI=1/C25H17ClFN3O2/c1-15-20(14-22-21-12-16(26)10-11-23(21)28-24(22)
31)25(32-19-9-5-6-17(27)13-19)30(29-15)18-7-3-2-4-8-18/h2-14H,1H3,(H,28,
31)/b22-14-/f/h28H


Compound Info:CID: 2374533  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 5 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9328217 - External ID: 2374533

Substance Vendors: 2 Links
   Ambinter ( 1 )
SID: 25114144 - External ID: T0510-2410
   ChemSpider ( 1 )
SID: 30456269 - External ID: 1773763

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2374533Molecular Weight445.872783 [g/mol]Molecular FormulaC25H17ClFN3O2XLogP6.1H-Bond Donor1H-Bond Acceptor5  Links
Chemical Structure Search

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[Structure]
T0510-2410,,,   :Molecular Weight445.872783 [g/mol]Molecular FormulaC2

[ Properties Computed from Structure]
Molecular Weight445.872783 [g/mol]
Molecular FormulaC25H17ClFN3O2
XLogP6.1
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count2
Exact Mass445.099333
MonoIsotopic Mass445.099333
Topological Polar Surface Area56.2
Heavy Atom Count32
Formal Charge0
Complexity715
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (3Z)-5-chloro-3-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]
methylidene]-1H-indol-2-one
Canonical SMILES: CC1=NN(C(=C1C=C2C3=C(C=CC(=C3)Cl)NC2=O)OC4=CC(=CC=C4)F)C5=CC=CC=C5
Isomeric SMILES: CC1=NN(C(=C1\C=C/2\C3=C(C=CC(=C3)Cl)NC2=O)OC4=CC(=CC=C4)F)C5=CC=CC=C5
InChI: InChI=1/C25H17ClFN3O2/c1-15-20(14-22-21-12-16(26)10-11-23(21)28-24(22)
31)25(32-19-9-5-6-17(27)13-19)30(29-15)18-7-3-2-4-8-18/h2-14H,1H3,(H,28,
31)/b22-14-/f/h28H

 
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