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

C20H13BrN2O3 — CID 1016019

IUPAC(4Z)-1-(4-bromophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2)o1
InChIInChI=1S/C20H13BrN2O3/c21-14-6-8-15(9-7-14)23-20(25)17(19(24)22-23)12-16-10-11-18(26-16)13-4-2-1-3-5-13/h1-12H,(H,22,24)/b17-12-
InChIKeyCYJMCQSXXUBGRZ-ATVHPVEESA-N
MW409.24 g/mol
LogP4.17
Rot. Bonds3

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

(4Z)-1-(4-bromophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione (PubChem CID 1016019) has the molecular formula C20H13BrN2O3 and a molecular weight of 409.24 g/mol. Its IUPAC name is (4Z)-1-(4-bromophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-(4-bromophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
PubChem CID1016019
Molecular FormulaC20H13BrN2O3
Molecular Weight409.24 g/mol
Exact Mass408.01
IUPAC Name(4Z)-1-(4-bromophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2)o1
InChIInChI=1S/C20H13BrN2O3/c21-14-6-8-15(9-7-14)23-20(25)17(19(24)22-23)12-16-10-11-18(26-16)13-4-2-1-3-5-13/h1-12H,(H,22,24)/b17-12-
InChIKeyCYJMCQSXXUBGRZ-ATVHPVEESA-N
XLogP4.17
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-bromophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-(4-bromophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione (CID 1016019) is (4Z)-1-(4-bromophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-(4-bromophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-(4-bromophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2)o1.
What is the InChIKey of (4Z)-1-(4-bromophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is CYJMCQSXXUBGRZ-ATVHPVEESA-N. The full InChI is InChI=1S/C20H13BrN2O3/c21-14-6-8-15(9-7-14)23-20(25)17(19(24)22-23)12-16-10-11-18(26-16)13-4-2-1-3-5-13/h1-12H,(H,22,24)/b17-12-.
What are the key properties of (4Z)-1-(4-bromophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione?
(4Z)-1-(4-bromophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 409.24 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-bromophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1016019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).