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139307-57-6 | 3-PYRAZOLIDINONE, 1-[4-[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)CARBONYL]PHENYL]-4,4-DIMETHYL-
CAS No: 139307-57-6 Catalog No: AG001AQ8 MDL No:
Product Description
Catalog Number:
AG001AQ8
Chemical Name:
3-PYRAZOLIDINONE, 1-[4-[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)CARBONYL]PHENYL]-4,4-DIMETHYL-
CAS Number:
139307-57-6
Molecular Formula:
C17H20N4O2
Molecular Weight:
312.3663
IUPAC Name:
1-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]-4,4-dimethylpyrazolidin-3-one
InChI:
InChI=1S/C17H20N4O2/c1-11-9-12(2)21(18-11)15(22)13-5-7-14(8-6-13)20-10-17(3,4)16(23)19-20/h5-9H,10H2,1-4H3,(H,19,23)
InChI Key:
IKCULYFOPVTUEQ-UHFFFAOYSA-N
SMILES:
Cc1nn(c(c1)C)C(=O)c1ccc(cc1)N1NC(=O)C(C1)(C)C
Properties
Complexity:
485
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.159g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
312.373g/mol
Monoisotopic Mass:
312.159g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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