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Home > Nitro Compounds > 929975-54-2
929975-54-2 | 4-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl 3-nitrobenzene-1-sulfonate
CAS No: 929975-54-2 Catalog No: AG01DWVF MDL No:MFCD09040453
Product Description
Catalog Number:
AG01DWVF
Chemical Name:
4-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl 3-nitrobenzene-1-sulfonate
CAS Number:
929975-54-2
Molecular Formula:
C16H16N4O5S
Molecular Weight:
376.3870
MDL Number:
MFCD09040453
IUPAC Name:
(4-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl) 3-nitrobenzenesulfonate
InChI:
InChI=1S/C16H16N4O5S/c1-10(2)19-16-14(9-17-19)11(3)7-15(18-16)25-26(23,24)13-6-4-5-12(8-13)20(21)22/h4-10H,1-3H3
InChI Key:
KGTKNOZRQLBIPR-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc(c1)S(=O)(=O)Oc1cc(C)c2c(n1)n(nc2)C(C)C
Properties
Complexity:
617
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
376.084g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
376.387g/mol
Monoisotopic Mass:
376.084g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
128A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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