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18199-28-5 | 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-4-(1-oxodecyl)-2-phenyl-
CAS No: 18199-28-5 Catalog No: AG00238Z MDL No:
Product Description
Catalog Number:
AG00238Z
Chemical Name:
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-4-(1-oxodecyl)-2-phenyl-
CAS Number:
18199-28-5
Molecular Formula:
C20H28N2O2
Molecular Weight:
328.4485
IUPAC Name:
4-decanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
InChI:
InChI=1S/C20H28N2O2/c1-3-4-5-6-7-8-12-15-18(23)19-16(2)21-22(20(19)24)17-13-10-9-11-14-17/h9-11,13-14,19H,3-8,12,15H2,1-2H3
InChI Key:
ZFUHYMJRSYQOTG-UHFFFAOYSA-N
SMILES:
CCCCCCCCCC(=O)C1C(=NN(C1=O)c1ccccc1)C
Properties
Complexity:
453
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
328.215g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
328.456g/mol
Monoisotopic Mass:
328.215g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
49.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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