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Home > Pyridines > 885461-69-8
885461-69-8 | (2E)-3-[6-oxo-1-(propan-2-yl)-1H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid, E
CAS No: 885461-69-8 Catalog No: AG019O1O MDL No:MFCD06660822
Product Description
Catalog Number:
AG019O1O
Chemical Name:
(2E)-3-[6-oxo-1-(propan-2-yl)-1H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid, E
CAS Number:
885461-69-8
Molecular Formula:
C12H13N3O3
Molecular Weight:
247.2499
MDL Number:
MFCD06660822
IUPAC Name:
3-(6-oxo-1-propan-2-yl-7H-pyrazolo[3,4-b]pyridin-5-yl)prop-2-enoic acid
InChI:
InChI=1S/C12H13N3O3/c1-7(2)15-11-9(6-13-15)5-8(12(18)14-11)3-4-10(16)17/h3-7H,1-2H3,(H,14,18)(H,16,17)
InChI Key:
GARHFICJXPAVMG-UHFFFAOYSA-N
SMILES:
CC(n1ncc2c1[nH]c(=O)c(c2)/C=C/C(=O)O)C
Properties
Complexity:
428
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.096g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
247.254g/mol
Monoisotopic Mass:
247.096g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
84.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
0.6
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