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

C20H12BrN3O5 — CID 1317985

IUPAC(4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H12BrN3O5/c21-13-4-2-5-14(10-13)23-20(26)17(19(25)22-23)11-16-7-8-18(29-16)12-3-1-6-15(9-12)24(27)28/h1-11H,(H,22,25)/b17-11-
InChIKeyXVVUUYCPHOTICT-BOPFTXTBSA-N
MW454.24 g/mol
LogP4.08
Rot. Bonds4

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

(4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione (PubChem CID 1317985) has the molecular formula C20H12BrN3O5 and a molecular weight of 454.24 g/mol. Its IUPAC name is (4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
PubChem CID1317985
Molecular FormulaC20H12BrN3O5
Molecular Weight454.24 g/mol
Exact Mass453.00
IUPAC Name(4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H12BrN3O5/c21-13-4-2-5-14(10-13)23-20(26)17(19(25)22-23)11-16-7-8-18(29-16)12-3-1-6-15(9-12)24(27)28/h1-11H,(H,22,25)/b17-11-
InChIKeyXVVUUYCPHOTICT-BOPFTXTBSA-N
XLogP4.08
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.24
LogP ≤ 54.08
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'}

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Related Compounds

1-(3-bromophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione
CID 1105582
4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1371910
4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5146740
4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1221911
2-[5-[(E)-[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1336054
(4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1317313
(5E)-1-(3-methylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 44784507
(4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 6051669
(4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2264914
1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 2872205
1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
CID 880464
(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one
CID 5430014

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione (CID 1317985) is (4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione is O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of (4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is XVVUUYCPHOTICT-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H12BrN3O5/c21-13-4-2-5-14(10-13)23-20(26)17(19(25)22-23)11-16-7-8-18(29-16)12-3-1-6-15(9-12)24(27)28/h1-11H,(H,22,25)/b17-11-.
What are the key properties of (4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione?
(4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 454.24 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1317985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).