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MLS000089692,MLS001060973,ZINC00934343,SMR000024310,ST5322121,EU-00069

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摘 要:MLS000089692,MLS001060973,ZINC00934343,SMR000024310,ST5322121,EU-0006979,3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-1-(4-methoxyphenyl)-1H-pyrrole-2,5-dione, 3-chloro-4-[(1,,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino
[Synonyms]
MLS000089692
MLS001060973
ZINC00934343
SMR000024310
ST5322121
EU-0006979
3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-1-(4-methoxyphenyl)-1H-pyrrole-2,5-dione

[Structure]
MLS000089692,MLS001060973,ZINC00934343,SMR000024310,ST5322121,EU-00069

[ Properties Computed from Structure]
Molecular Weight438.86366 [g/mol]
Molecular FormulaC22H19ClN4O4
XLogP3.1
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count3
Exact Mass438.109483
MonoIsotopic Mass438.109483
Topological Polar Surface Area82.2
Heavy Atom Count31
Formal Charge0
Complexity840
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-chloro-4-[(1,
5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(4-methoxyphenyl)pyrrole-
2,5-dione
Canonical SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC3=C(C(=O)N(C3=O)C4=CC=C(C=C4)OC)Cl
InChI: InChI=1/C22H19ClN4O4/c1-13-18(22(30)27(25(13)2)15-7-5-4-6-8-15)24-19-17
(23)20(28)26(21(19)29)14-9-11-16(31-3)12-10-14/h4-12,24H,1-3H3

 
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