3-(4-chloro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-2-methylbenzonitrile

HCID 57504694
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Basic information

Standard SMILES
Cc1c(C#N)cccc1-n1ncc2c(Cl)ncnc21
InChIKey
JRUZNSKBHNZASO-UHFFFAOYSA-N
Molecular formula
C13H8ClN5
Average molar mass
269.69 g/mol

Names & identifiers

Preferred name
3-(4-chloro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-2-methylbenzonitrile
IUPAC
3-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-methylbenzonitrile

Names & synonyms

SCHEMBL839711JRUZNSKBHNZASO-UHFFFAOYSA-N3-(4-chloro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-2-methylbenzonitrile

Database identifiers

PubChem CID
57504694

Properties

Computed structural properties

XLogP
2.9
Topological polar surface area
67.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
1
Heavy atoms
19

Related reactions

5 records
New reaction record

Compound notes

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3-(4-chloro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-2-methylbenzonitrile (HCID 57504694)｜Huagongshe