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147670-95-9 | 1H-Pyrazole-4,5-dione, 3-(4-methoxybenzoyl)-1-phenyl-
CAS No: 147670-95-9 Catalog No: AG001F2N MDL No:
Product Description
Catalog Number:
AG001F2N
Chemical Name:
1H-Pyrazole-4,5-dione, 3-(4-methoxybenzoyl)-1-phenyl-
CAS Number:
147670-95-9
Molecular Formula:
C17H12N2O4
Molecular Weight:
308.2882
IUPAC Name:
5-(4-methoxybenzoyl)-2-phenylpyrazole-3,4-dione
InChI:
InChI=1S/C17H12N2O4/c1-23-13-9-7-11(8-10-13)15(20)14-16(21)17(22)19(18-14)12-5-3-2-4-6-12/h2-10H,1H3
InChI Key:
NTKQGVXQLGBCPR-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C(=O)C1=NN(C(=O)C1=O)c1ccccc1
Properties
Complexity:
529
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
308.08g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
308.293g/mol
Monoisotopic Mass:
308.08g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
76A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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