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Edaravone dimer impurity

CAT: 0013-GTR19264679-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19264679-01Size:10 mg
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Description
Edaravonedimer impurity (Dimer 2) is a stable conjugated dimer of Edaravone. Edaravone is a free radical scavenger used for researching acute ischemic stroke.
CAS Number
177415-76-8
Field of Research
Pharmacology & Drug Discovery
Smiles
OC1=C (C (=NN1C=2C=CC=CC2) C) C3=C (O) N (N=C3C) C=4C=CC=CC4
Molecular Formula
C20H18N4O2
Molecular Weight
346.38
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-phenyl-1H-pyrazol-3-one
CAS Number177415-76-8
PubChem CID6610904
IUPAC Name5-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-phenyl-1H-pyrazol-3-one
Molecular FormulaC20H18N4O2
Molecular Weight346.4
XLogP3.4
Topological Polar Surface Area64.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity611
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)C3=C(NN(C3=O)C4=CC=CC=C4)C
InChI
InChI=1S/C20H18N4O2/c1-13-17(19(25)23(21-13)15-9-5-3-6-10-15)18-14(2)22-24(20(18)26)16-11-7-4-8-12-16/h3-12,21-22H,1-2H3
InChIKey
CIJVXSIRUQCTBV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-phenyl-1H-pyrazol-3-one
CAS: 177415-76-8
CID: 6610904
Formula: C20H18N4O2
MW: 346.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.4
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass346.14297583
Monoisotopic Mass346.14297583
Topological Polar Surface Area64.7 Ų
Heavy Atom Count26
Formal Charge0
Complexity611
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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