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1004991-91-6 | 1H-Pyrazolo[3,4-d]pyriMidine-3-carbonitrile, 4-chloro-
CAS No: 1004991-91-6 Catalog No: AG00024O MDL No:
Product Description
Catalog Number:
AG00024O
Chemical Name:
1H-Pyrazolo[3,4-d]pyriMidine-3-carbonitrile, 4-chloro-
CAS Number:
1004991-91-6
Molecular Formula:
C6H2ClN5
Molecular Weight:
179.5666
IUPAC Name:
4-chloro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
InChI:
InChI=1S/C6H2ClN5/c7-5-4-3(1-8)11-12-6(4)10-2-9-5/h2H,(H,9,10,11,12)
InChI Key:
HDQMAUCEIIBYOL-UHFFFAOYSA-N
SMILES:
N#Cc1n[nH]c2c1c(Cl)ncn2
Properties
Complexity:
223
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
179.567g/mol
Monoisotopic Mass:
179g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
78.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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