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116294-01-0 | 1H-Pyrazole, 3,3'-(1,4-phenylene)bis[1-(1-oxopropyl)-5-phenyl- (9CI)
CAS No: 116294-01-0 Catalog No: AG000C4I MDL No:
Product Description
Catalog Number:
AG000C4I
Chemical Name:
1H-Pyrazole, 3,3'-(1,4-phenylene)bis[1-(1-oxopropyl)-5-phenyl- (9CI)
CAS Number:
116294-01-0
Molecular Formula:
C30H26N4O2
Molecular Weight:
474.5530
IUPAC Name:
1-[5-phenyl-3-[4-(5-phenyl-1-propanoylpyrazol-3-yl)phenyl]pyrazol-1-yl]propan-1-one
InChI:
InChI=1S/C30H26N4O2/c1-3-29(35)33-27(23-11-7-5-8-12-23)19-25(31-33)21-15-17-22(18-16-21)26-20-28(24-13-9-6-10-14-24)34(32-26)30(36)4-2/h5-20H,3-4H2,1-2H3
InChI Key:
QVFOKMVFGKGWQM-UHFFFAOYSA-N
SMILES:
CCC(=O)n1nc(cc1c1ccccc1)c1ccc(cc1)c1cc(n(n1)C(=O)CC)c1ccccc1
Properties
Complexity:
677
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
474.206g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
474.564g/mol
Monoisotopic Mass:
474.206g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
69.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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