(4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione

C19H17Cl2N3O2 — CID 98438078

IUPAC(4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione
SMILESCCN(C)c1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C19H17Cl2N3O2/c1-3-23(2)13-6-4-12(5-7-13)10-15-18(25)22-24(19(15)26)14-8-9-16(20)17(21)11-14/h4-11H,3H2,1-2H3,(H,22,25)/b15-10+
InChIKeyGTKBIVRMOIICCS-XNTDXEJSSA-N
MW390.27 g/mol
LogP3.91
Rot. Bonds4

About (4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione

(4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione (PubChem CID 98438078) has the molecular formula C19H17Cl2N3O2 and a molecular weight of 390.27 g/mol. Its IUPAC name is (4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione
PubChem CID98438078
Molecular FormulaC19H17Cl2N3O2
Molecular Weight390.27 g/mol
Exact Mass389.07
IUPAC Name(4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione
SMILESCCN(C)c1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C19H17Cl2N3O2/c1-3-23(2)13-6-4-12(5-7-13)10-15-18(25)22-24(19(15)26)14-8-9-16(20)17(21)11-14/h4-11H,3H2,1-2H3,(H,22,25)/b15-10+
InChIKeyGTKBIVRMOIICCS-XNTDXEJSSA-N
XLogP3.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
CID 6091866
4-[(E)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzaldehyde
CID 1021434
(4Z)-4-benzylidene-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 748300
(4E)-1-(3,4-dichlorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1270516
1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione
CID 71835127
(4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one
CID 21214099
1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
CID 3624163
(4E)-1-(4-fluorophenyl)-4-[[4-[methyl(3-methylbutyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione
CID 1007356
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5407407
4-[[4-(dipropylamino)phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 3713193
1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 1105587
(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 1270544

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione (CID 98438078) is (4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione is CCN(C)c1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1.
What is the InChIKey of (4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is GTKBIVRMOIICCS-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2/c1-3-23(2)13-6-4-12(5-7-13)10-15-18(25)22-24(19(15)26)14-8-9-16(20)17(21)11-14/h4-11H,3H2,1-2H3,(H,22,25)/b15-10+.
What are the key properties of (4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione?
(4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 390.27 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 98438078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).