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16006-73-8 | 3H-Pyrazol-3-one, 5-(benzoyloxy)-1,2-dihydro-4-(3-oxobutyl)-1,2-diphenyl-
CAS No: 16006-73-8 Catalog No: AG001RNA MDL No:
Product Description
Catalog Number:
AG001RNA
Chemical Name:
3H-Pyrazol-3-one, 5-(benzoyloxy)-1,2-dihydro-4-(3-oxobutyl)-1,2-diphenyl-
CAS Number:
16006-73-8
Molecular Formula:
C26H22N2O4
Molecular Weight:
426.4639
IUPAC Name:
[5-oxo-4-(3-oxobutyl)-1,2-diphenylpyrazol-3-yl] benzoate
InChI:
InChI=1S/C26H22N2O4/c1-19(29)17-18-23-24(30)27(21-13-7-3-8-14-21)28(22-15-9-4-10-16-22)25(23)32-26(31)20-11-5-2-6-12-20/h2-16H,17-18H2,1H3
InChI Key:
WLUQXCUDFMPPSW-UHFFFAOYSA-N
SMILES:
CC(=O)CCc1c(OC(=O)c2ccccc2)n(n(c1=O)c1ccccc1)c1ccccc1
Properties
Complexity:
728
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
426.158g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
426.472g/mol
Monoisotopic Mass:
426.158g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
66.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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