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85480-81-5 | 1H-Benz[de]isoquinoline-1,3(2H)-dione,2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methoxy-
CAS No: 85480-81-5 Catalog No: AG008F1I MDL No:
Product Description
Catalog Number:
AG008F1I
Chemical Name:
1H-Benz[de]isoquinoline-1,3(2H)-dione,2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methoxy-
CAS Number:
85480-81-5
Molecular Formula:
C18H15N3O3
Molecular Weight:
321.3300
IUPAC Name:
2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methoxybenzo[de]isoquinoline-1,3-dione
InChI:
InChI=1S/C18H15N3O3/c1-9-16(10(2)20-19-9)21-17(22)12-6-4-5-11-14(24-3)8-7-13(15(11)12)18(21)23/h4-8H,1-3H3,(H,19,20)
InChI Key:
FYKXTNSLMJWQBE-UHFFFAOYSA-N
SMILES:
COc1ccc2c3c1cccc3c(=O)n(c2=O)c1c(C)[nH]nc1C
EC Number:
287-363-0
Properties
Complexity:
540
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.111g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
321.336g/mol
Monoisotopic Mass:
321.111g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
75.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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