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303752-15-0 | 7H-Pyrazolo[3,4-c]pyridin-7-one, 1-cyclopentyl-3-ethyl-1,4,5,6-tetrahydro-6-[(4-methoxyphenyl)methyl]-, benzenesulfonate (1:1)
CAS No: 303752-15-0 Catalog No: AG002ZWB MDL No:
Product Description
Catalog Number:
AG002ZWB
Chemical Name:
7H-Pyrazolo[3,4-c]pyridin-7-one, 1-cyclopentyl-3-ethyl-1,4,5,6-tetrahydro-6-[(4-methoxyphenyl)methyl]-, benzenesulfonate (1:1)
CAS Number:
303752-15-0
Molecular Formula:
C27H33N3O5S
Molecular Weight:
511.6330
IUPAC Name:
benzenesulfonic acid;1-cyclopentyl-3-ethyl-6-[(4-methoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
InChI:
InChI=1S/C21H27N3O2.C6H6O3S/c1-3-19-18-12-13-23(14-15-8-10-17(26-2)11-9-15)21(25)20(18)24(22-19)16-6-4-5-7-16;7-10(8,9)6-4-2-1-3-5-6/h8-11,16H,3-7,12-14H2,1-2H3;1-5H,(H,7,8,9)
InChI Key:
ALBFUJAGJOCWST-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)c1ccccc1.CCc1nn(c2c1CCN(C2=O)Cc1ccc(cc1)OC)C1CCCC1
Properties
Complexity:
669
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
511.214g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
511.637g/mol
Monoisotopic Mass:
511.214g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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