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

C20H20BrN3O3 — CID 2851531

IUPAC1-(4-bromophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione
SMILESCCN(CC)c1ccc(C=C2C(=O)NN(c3ccc(Br)cc3)C2=O)c(O)c1
InChIInChI=1S/C20H20BrN3O3/c1-3-23(4-2)16-8-5-13(18(25)12-16)11-17-19(26)22-24(20(17)27)15-9-6-14(21)7-10-15/h5-12,25H,3-4H2,1-2H3,(H,22,26)
InChIKeyIDBBSKKQAKOKCL-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.46
Rot. Bonds5

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

1-(4-bromophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione (PubChem CID 2851531) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione
PubChem CID2851531
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name1-(4-bromophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione
SMILESCCN(CC)c1ccc(C=C2C(=O)NN(c3ccc(Br)cc3)C2=O)c(O)c1
InChIInChI=1S/C20H20BrN3O3/c1-3-23(4-2)16-8-5-13(18(25)12-16)11-17-19(26)22-24(20(17)27)15-9-6-14(21)7-10-15/h5-12,25H,3-4H2,1-2H3,(H,22,26)
InChIKeyIDBBSKKQAKOKCL-UHFFFAOYSA-N
XLogP3.46
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.46
H-Bond Donors ≤ 52
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 1-(4-bromophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]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

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
(4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 2249108
4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 3624165
(4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2251098
1-(4-bromophenyl)-4-[(2-fluorophenyl)methylidene]pyrazolidine-3,5-dione
CID 3097787
(4E)-4-[(2,4-dihydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2248253
(4E)-4-[(2-hydroxy-5-methylphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2299089
(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 7370822
4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5034071
(4Z)-1-(3,4-dimethylphenyl)-4-[(2-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5340420
4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione
CID 3116479

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(4-bromophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione (CID 2851531) is 1-(4-bromophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(4-bromophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(4-bromophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione is CCN(CC)c1ccc(C=C2C(=O)NN(c3ccc(Br)cc3)C2=O)c(O)c1.
What is the InChIKey of 1-(4-bromophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is IDBBSKKQAKOKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c1-3-23(4-2)16-8-5-13(18(25)12-16)11-17-19(26)22-24(20(17)27)15-9-6-14(21)7-10-15/h5-12,25H,3-4H2,1-2H3,(H,22,26).
What are the key properties of 1-(4-bromophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione?
1-(4-bromophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 430.30 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 2851531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).