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1215230-27-5 | 6H-Pyrazolo[3,4-c]pyridine-6-carboxylic acid, 1,2,3,4,5,7-hexahydro-3-oxo-2-phenyl-, 1,1-diMethylethyl ester
CAS No: 1215230-27-5 Catalog No: AG001584 MDL No:
Product Description
Catalog Number:
AG001584
Chemical Name:
6H-Pyrazolo[3,4-c]pyridine-6-carboxylic acid, 1,2,3,4,5,7-hexahydro-3-oxo-2-phenyl-, 1,1-diMethylethyl ester
CAS Number:
1215230-27-5
Molecular Formula:
C17H21N3O3
Molecular Weight:
315.3669
IUPAC Name:
tert-butyl 3-oxo-2-phenyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate
InChI:
InChI=1S/C17H21N3O3/c1-17(2,3)23-16(22)19-10-9-13-14(11-19)18-20(15(13)21)12-7-5-4-6-8-12/h4-8,18H,9-11H2,1-3H3
InChI Key:
URNFMZBIMNPVJP-UHFFFAOYSA-N
SMILES:
O=C(N1CCc2c(C1)[nH]n(c2=O)c1ccccc1)OC(C)(C)C
Properties
Complexity:
530
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.158g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
315.373g/mol
Monoisotopic Mass:
315.158g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
61.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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