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81217-10-9 | Benzamide,N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-iodo-N-(1-methylethyl)-
CAS No: 81217-10-9 Catalog No: AG005F3M MDL No:
Product Description
Catalog Number:
AG005F3M
Chemical Name:
Benzamide,N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-iodo-N-(1-methylethyl)-
CAS Number:
81217-10-9
Molecular Formula:
C21H22IN3O2
Molecular Weight:
475.3227
IUPAC Name:
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-iodo-N-propan-2-ylbenzamide
InChI:
InChI=1S/C21H22IN3O2/c1-14(2)24(20(26)16-9-8-10-17(22)13-16)19-15(3)23(4)25(21(19)27)18-11-6-5-7-12-18/h5-14H,1-4H3
InChI Key:
FBDZDNSHYGOELZ-UHFFFAOYSA-N
SMILES:
Ic1cccc(c1)C(=O)N(c1c(=O)n(n(c1C)C)c1ccccc1)C(C)C
Properties
Complexity:
613
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
475.076g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
475.33g/mol
Monoisotopic Mass:
475.076g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
43.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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