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74677-80-8 | 9-Octadecenamide,N-(4,5-dihydro-5-oxo-1-phenyl-1H-pyrazol-3-yl)-, (Z)- (9CI)
CAS No: 74677-80-8 Catalog No: AG005IH6 MDL No:
Product Description
Catalog Number:
AG005IH6
Chemical Name:
9-Octadecenamide,N-(4,5-dihydro-5-oxo-1-phenyl-1H-pyrazol-3-yl)-, (Z)- (9CI)
CAS Number:
74677-80-8
Molecular Formula:
C27H41N3O2
Molecular Weight:
439.6333
IUPAC Name:
N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)octadec-9-enamide
InChI:
InChI=1S/C27H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(31)28-25-23-27(32)30(29-25)24-20-17-16-18-21-24/h9-10,16-18,20-21H,2-8,11-15,19,22-23H2,1H3,(H,28,29,31)
InChI Key:
KIZIRRWZTGNUCT-UHFFFAOYSA-N
SMILES:
CCCCCCCC/C=C\CCCCCCCC(=O)NC1=NN(C(=O)C1)c1ccccc1
Properties
Complexity:
594
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
439.32g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
439.644g/mol
Monoisotopic Mass:
439.32g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
61.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
8
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