(4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione

C23H26BrN3O3 — CID 2249108

IUPAC(4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione
SMILESCCCOc1cc(N(CC)CC)ccc1/C=C1\C(=O)NN(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C23H26BrN3O3/c1-4-13-30-21-15-19(26(5-2)6-3)10-7-16(21)14-20-22(28)25-27(23(20)29)18-11-8-17(24)9-12-18/h7-12,14-15H,4-6,13H2,1-3H3,(H,25,28)/b20-14+
InChIKeyXLYRCSWKTHYLFR-XSFVSMFZSA-N
MW472.38 g/mol
LogP4.55
Rot. Bonds8

About (4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione

(4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione (PubChem CID 2249108) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is (4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione
PubChem CID2249108
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Name(4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione
SMILESCCCOc1cc(N(CC)CC)ccc1/C=C1\C(=O)NN(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C23H26BrN3O3/c1-4-13-30-21-15-19(26(5-2)6-3)10-7-16(21)14-20-22(28)25-27(23(20)29)18-11-8-17(24)9-12-18/h7-12,14-15H,4-6,13H2,1-3H3,(H,25,28)/b20-14+
InChIKeyXLYRCSWKTHYLFR-XSFVSMFZSA-N
XLogP4.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze (4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 3624165
1-(4-bromophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 2851531
4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5034071
4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4539078
5-[[2-butoxy-4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2852922
(4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 11221843
ethyl 2-[2-[(Z)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetate
CID 1016366
(4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione
CID 11302579
4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione
CID 69446713
(4E)-1-phenyl-4-[(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione
CID 11337860
1-(3-chloro-4-fluorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 4254765
(4Z)-1-(3-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 1368729

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione (CID 2249108) is (4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione is CCCOc1cc(N(CC)CC)ccc1/C=C1\C(=O)NN(c2ccc(Br)cc2)C1=O.
What is the InChIKey of (4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is XLYRCSWKTHYLFR-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-4-13-30-21-15-19(26(5-2)6-3)10-7-16(21)14-20-22(28)25-27(23(20)29)18-11-8-17(24)9-12-18/h7-12,14-15H,4-6,13H2,1-3H3,(H,25,28)/b20-14+.
What are the key properties of (4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione?
(4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 472.38 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 2249108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).