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Compound EN300-113927

CAT: 0013-GTR19270223-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19270223-01Size:1 mg
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Description
Compound EN300-113927 is a high-purity biochemical reagent with CAS number 118049-54-0, suitable for biochemical experiments and drug synthesis research.
CAS Number
118049-54-0
Smiles
O=C1CC (=NN1c1ccc (cc1) C#N) c1ccccc1
Molecular Formula
C16H11N3O
Molecular Weight
261.278
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-(5-oxo-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)benzonitrile
CAS Number118049-54-0
PubChem CID14231303
IUPAC Name4-(5-oxo-3-phenyl-4H-pyrazol-1-yl)benzonitrile
Molecular FormulaC16H11N3O
Molecular Weight261.28
XLogP2.6
Topological Polar Surface Area56.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity448
SMILES
C1C(=NN(C1=O)C2=CC=C(C=C2)C#N)C3=CC=CC=C3
InChI
InChI=1S/C16H11N3O/c17-11-12-6-8-14(9-7-12)19-16(20)10-15(18-19)13-4-2-1-3-5-13/h1-9H,10H2
InChIKey
KIDROXHDSAMXBZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(5-oxo-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)benzonitrile
CAS: 118049-54-0
CID: 14231303
Formula: C16H11N3O
MW: 261.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight261.28
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass261.090211983
Monoisotopic Mass261.090211983
Topological Polar Surface Area56.5 Ų
Heavy Atom Count20
Formal Charge0
Complexity448
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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