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87611-97-0 | 1H-Pyrazolo[3,4-b]pyrazin-5-amine, N-[(4-nitrophenyl)methyl]-1-phenyl-
CAS No: 87611-97-0 Catalog No: AG004P5U MDL No:
Product Description
Catalog Number:
AG004P5U
Chemical Name:
1H-Pyrazolo[3,4-b]pyrazin-5-amine, N-[(4-nitrophenyl)methyl]-1-phenyl-
CAS Number:
87611-97-0
Molecular Formula:
C18H14N6O2
Molecular Weight:
346.3428
IUPAC Name:
N-[(4-nitrophenyl)methyl]-1-phenylpyrazolo[3,4-b]pyrazin-5-amine
InChI:
InChI=1S/C18H14N6O2/c25-24(26)15-8-6-13(7-9-15)10-19-17-12-20-18-16(22-17)11-21-23(18)14-4-2-1-3-5-14/h1-9,11-12H,10H2,(H,19,22)
InChI Key:
KOPFLULFVDRBMY-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)CNc1cnc2c(n1)cnn2c1ccccc1
Properties
Complexity:
473
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
346.118g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
346.35g/mol
Monoisotopic Mass:
346.118g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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