(4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione

C14H9BrN2O3 — CID 6051669

IUPAC(4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
SMILESO=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccco1
InChIInChI=1S/C14H9BrN2O3/c15-9-3-1-4-10(7-9)17-14(19)12(13(18)16-17)8-11-5-2-6-20-11/h1-8H,(H,16,18)/b12-8-
InChIKeyGFLXLVDAIXVTLX-WQLSENKSSA-N
MW333.14 g/mol
LogP2.50
Rot. Bonds2

About (4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione

(4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione (PubChem CID 6051669) has the molecular formula C14H9BrN2O3 and a molecular weight of 333.14 g/mol. Its IUPAC name is (4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
PubChem CID6051669
Molecular FormulaC14H9BrN2O3
Molecular Weight333.14 g/mol
Exact Mass331.98
IUPAC Name(4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
SMILESO=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccco1
InChIInChI=1S/C14H9BrN2O3/c15-9-3-1-4-10(7-9)17-14(19)12(13(18)16-17)8-11-5-2-6-20-11/h1-8H,(H,16,18)/b12-8-
InChIKeyGFLXLVDAIXVTLX-WQLSENKSSA-N
XLogP2.50
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 4050381
(4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 6934966
1-(3-bromophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione
CID 1105582
4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-bromophenyl)pyrazolidine-3,5-dione
CID 1075243
1-(3-chlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione
CID 834881
(4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1317985
2-[5-[(E)-[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1336054
[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate
CID 5039815
4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1371910
(4Z)-1-(3-bromophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1329914
4-[2-[[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 1016230
1-(3,4-dichlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione
CID 888660

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione (CID 6051669) is (4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione is O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccco1.
What is the InChIKey of (4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione?
The InChIKey is GFLXLVDAIXVTLX-WQLSENKSSA-N. The full InChI is InChI=1S/C14H9BrN2O3/c15-9-3-1-4-10(7-9)17-14(19)12(13(18)16-17)8-11-5-2-6-20-11/h1-8H,(H,16,18)/b12-8-.
What are the key properties of (4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione?
(4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione has a molecular weight of 333.14 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione is sourced from PubChem (CID 6051669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).