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Home > Pyridines > 303752-13-8
303752-13-8 | 7H-Pyrazolo[3,4-c]pyridin-7-one, 1-cyclopentyl-3-ethyl-1,4,5,6-tetrahydro-6-[(4-methoxyphenyl)methyl]-, 4-methylbenzenesulfonate (1:1)
CAS No: 303752-13-8 Catalog No: AG002ZWC MDL No:
Product Description
Catalog Number:
AG002ZWC
Chemical Name:
7H-Pyrazolo[3,4-c]pyridin-7-one, 1-cyclopentyl-3-ethyl-1,4,5,6-tetrahydro-6-[(4-methoxyphenyl)methyl]-, 4-methylbenzenesulfonate (1:1)
CAS Number:
303752-13-8
Molecular Formula:
C28H35N3O5S
Molecular Weight:
525.6596
IUPAC Name:
1-cyclopentyl-3-ethyl-6-[(4-methoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C21H27N3O2.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h8-11,16H,3-7,12-14H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChI Key:
MMYOHOOHXIIKFE-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CCc1nn(c2c1CCN(C2=O)Cc1ccc(cc1)OC)C1CCCC1
Properties
Complexity:
692
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
525.23g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
525.664g/mol
Monoisotopic Mass:
525.23g/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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