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Compound Fr13508

CAT: 0931-Fr13508-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr13508-02Size:5 mg
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CAS Number
4845-49-2
Purity
0.9919
Bioactivity
Compound Fr13508, with CAS No. 4845-49-2, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13508 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
O=C1CC(=NN1c1ccccc1)c1ccccc1 |c:3|
Molecular Formula
C15H12N2O
Molecular Weight
236.27
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3H-Pyrazol-3-one, 2,4-dihydro-2,5-diphenyl-
CAS Number4845-49-2
PubChem CID78559
IUPAC Name2,5-diphenyl-4H-pyrazol-3-one
Molecular FormulaC15H12N2O
Molecular Weight236.27
XLogP2.9
Topological Polar Surface Area32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count18
Formal Charge0
Complexity338
SMILES
C1C(=NN(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C15H12N2O/c18-15-11-14(12-7-3-1-4-8-12)16-17(15)13-9-5-2-6-10-13/h1-10H,11H2
InChIKey
MZKALFCNIJHTJG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3H-Pyrazol-3-one, 2,4-dihydro-2,5-diphenyl-
CAS: 4845-49-2
CID: 78559
Formula: C15H12N2O
MW: 236.27
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight236.27
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass236.094963011
Monoisotopic Mass236.094963011
Topological Polar Surface Area32.7 Ų
Heavy Atom Count18
Formal Charge0
Complexity338
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

Related Products

CatalogName
Fr12508-01Compound Fr12508
Fr13502-01Compound Fr13502
Fr13558-01Compound Fr13558
Fr13548-01Compound Fr13548
Fr13528-01Compound Fr13528
Fr13058-01Compound Fr13058
Fr13008-01Compound Fr13008
Fr13580-01Compound Fr13580
Fr13509-01Compound Fr13509
Fr13506-01Compound Fr13506

Alternative Products

CatalogName
ALX-550-516-M025Compound A
XXC35825-01Compound 3a
HY-14176-01Compound E
255023-01Compound 401
HY-U00358Compound 2
1898-200Compound 34
2573-5Compound 112254
MBS3613444-01Compound W
MBS3613725-01Compound 3344
MBS3613756-01Compound 23

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