(4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione

C21H22ClN3O2 — CID 6091866

IUPAC(4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
SMILESCCN(CC)c1ccc(/C=C2\C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C21H22ClN3O2/c1-4-24(5-2)16-10-7-15(8-11-16)12-18-20(26)23-25(21(18)27)17-9-6-14(3)19(22)13-17/h6-13H,4-5H2,1-3H3,(H,23,26)/b18-12+
InChIKeyXYNPIESOLSTTDZ-LDADJPATSA-N
MW383.88 g/mol
LogP3.96
Rot. Bonds5

About (4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione

(4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione (PubChem CID 6091866) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
PubChem CID6091866
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name(4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
SMILESCCN(CC)c1ccc(/C=C2\C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C21H22ClN3O2/c1-4-24(5-2)16-10-7-15(8-11-16)12-18-20(26)23-25(21(18)27)17-9-6-14(3)19(22)13-17/h6-13H,4-5H2,1-3H3,(H,23,26)/b18-12+
InChIKeyXYNPIESOLSTTDZ-LDADJPATSA-N
XLogP3.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.96
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-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione
CID 98438078
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5407407
1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 1105587
4-[(E)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzaldehyde
CID 1021434
1-(3-chloro-4-fluorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 4254765
[4-[[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] acetate
CID 1105591
4-[[4-(dipropylamino)phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 3713193
(4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 6934966
1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 871587
1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
CID 3624163
(4Z)-1-(3-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 1368729
4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 3507391

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione (CID 6091866) is (4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione is CCN(CC)c1ccc(/C=C2\C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc1.
What is the InChIKey of (4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is XYNPIESOLSTTDZ-LDADJPATSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-4-24(5-2)16-10-7-15(8-11-16)12-18-20(26)23-25(21(18)27)17-9-6-14(3)19(22)13-17/h6-13H,4-5H2,1-3H3,(H,23,26)/b18-12+.
What are the key properties of (4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione?
(4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 383.88 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 6091866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).