1-(3-bromophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione

C14H8BrN3O5 — CID 1105582

IUPAC1-(3-bromophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2cccc(Br)c2)C(=O)C1=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H8BrN3O5/c15-8-2-1-3-9(6-8)17-14(20)11(13(19)16-17)7-10-4-5-12(23-10)18(21)22/h1-7H,(H,16,19)
InChIKeyHKZTXBYJDGFFGR-UHFFFAOYSA-N
MW378.14 g/mol
LogP2.41
Rot. Bonds3

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

1-(3-bromophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione (PubChem CID 1105582) has the molecular formula C14H8BrN3O5 and a molecular weight of 378.14 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione
PubChem CID1105582
Molecular FormulaC14H8BrN3O5
Molecular Weight378.14 g/mol
Exact Mass376.96
IUPAC Name1-(3-bromophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2cccc(Br)c2)C(=O)C1=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H8BrN3O5/c15-8-2-1-3-9(6-8)17-14(20)11(13(19)16-17)7-10-4-5-12(23-10)18(21)22/h1-7H,(H,16,19)
InChIKeyHKZTXBYJDGFFGR-UHFFFAOYSA-N
XLogP2.41
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.14
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3-bromophenyl)-4-[(5-nitrofuran-2-yl)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

(4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1317985
(4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 6051669
2-[5-[(E)-[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1336054
(4Z)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione
CID 56697691
4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-bromophenyl)pyrazolidine-3,5-dione
CID 1075243
1-(3-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 704827
4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1371910
1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 2872205
1-(3-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353496
4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1221911
4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5146740
5-bromo-2-[5-[[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1307523

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(3-bromophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione (CID 1105582) is 1-(3-bromophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(3-bromophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(3-bromophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione is O=C1NN(c2cccc(Br)c2)C(=O)C1=Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 1-(3-bromophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is HKZTXBYJDGFFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3O5/c15-8-2-1-3-9(6-8)17-14(20)11(13(19)16-17)7-10-4-5-12(23-10)18(21)22/h1-7H,(H,16,19).
What are the key properties of 1-(3-bromophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione?
1-(3-bromophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 378.14 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1105582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).