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89454-05-7 | 1H-Pyrazolo[3,4-d]pyrimidine-4-carbonitrile, 1-(4-chlorophenyl)-
CAS No: 89454-05-7 Catalog No: AG004487 MDL No:
Product Description
Catalog Number:
AG004487
Chemical Name:
1H-Pyrazolo[3,4-d]pyrimidine-4-carbonitrile, 1-(4-chlorophenyl)-
CAS Number:
89454-05-7
Molecular Formula:
C12H6ClN5
Molecular Weight:
255.6625
IUPAC Name:
1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidine-4-carbonitrile
InChI:
InChI=1S/C12H6ClN5/c13-8-1-3-9(4-2-8)18-12-10(6-17-18)11(5-14)15-7-16-12/h1-4,6-7H
InChI Key:
BCXVOVYRZVAMAW-UHFFFAOYSA-N
SMILES:
N#Cc1ncnc2c1cnn2c1ccc(cc1)Cl
Properties
Complexity:
346
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.031g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
255.665g/mol
Monoisotopic Mass:
255.031g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
67.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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