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7-ketopyrazolo (4,3-d) pyrimidine

CAT: 0013-GTR19257420-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19257420-01Size:200 mg
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Description
7-ketopyrazolo (4,3-d) pyrimidine, with CAS No. 13877-55-9, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. 7-ketopyrazolo (4,3-d) pyrimidine 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.
CAS Number
13877-55-9
Purity
≥95% (May vary between batches)
Smiles
O=c1nc[nH]c2cn[nH]c12
Molecular Formula
C5H4N4O
Molecular Weight
136.11
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

7-Ketopyrazolo(4,3-d)pyrimidine

structure given in first source

CAS Number13877-55-9
PubChem CID135460353
IUPAC Name1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one
Molecular FormulaC5H4N4O
Molecular Weight136.11
XLogP-0.7
Topological Polar Surface Area70.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity190
SMILES
C1=NNC2=C1N=CNC2=O
InChI
InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10)
InChIKey
JFZSDNLQDTYVEE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-Ketopyrazolo(4,3-d)pyrimidine
CAS: 13877-55-9
CID: 135460353
Formula: C5H4N4O
MW: 136.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight136.11
XLogP3-0.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass136.03851076
Monoisotopic Mass136.03851076
Topological Polar Surface Area70.1 Ų
Heavy Atom Count10
Formal Charge0
Complexity190
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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