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101132-63-2 | Ethanedione, bis(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)- (9CI)
CAS No: 101132-63-2 Catalog No: AG0003TT MDL No:
Product Description
Catalog Number:
AG0003TT
Chemical Name:
Ethanedione, bis(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)- (9CI)
CAS Number:
101132-63-2
Molecular Formula:
C22H18N4O4
Molecular Weight:
402.4027
IUPAC Name:
1,2-bis(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)ethane-1,2-dione
InChI:
InChI=1S/C22H18N4O4/c1-13-17(21(29)25(23-13)15-9-5-3-6-10-15)19(27)20(28)18-14(2)24-26(22(18)30)16-11-7-4-8-12-16/h3-12,17-18H,1-2H3
InChI Key:
ZUDXINYWYGTVSQ-UHFFFAOYSA-N
SMILES:
CC1=NN(C(=O)C1C(=O)C(=O)C1C(=NN(C1=O)c1ccccc1)C)c1ccccc1
Properties
Complexity:
753
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
402.133g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
402.41g/mol
Monoisotopic Mass:
402.133g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
99.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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