1-(4-bromophenyl)-4-[3-(2-chlorophenyl)prop-2-enylidene]pyrazolidine-3,5-dione

C18H12BrClN2O2 — CID 1368526

IUPAC1-(4-bromophenyl)-4-[3-(2-chlorophenyl)prop-2-enylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Br)cc2)C(=O)C1=CC=Cc1ccccc1Cl
InChIInChI=1S/C18H12BrClN2O2/c19-13-8-10-14(11-9-13)22-18(24)15(17(23)21-22)6-3-5-12-4-1-2-7-16(12)20/h1-11H,(H,21,23)
InChIKeyZTCTZKDKZNPIJX-UHFFFAOYSA-N
MW403.66 g/mol
LogP4.12
Rot. Bonds3

About 1-(4-bromophenyl)-4-[3-(2-chlorophenyl)prop-2-enylidene]pyrazolidine-3,5-dione

1-(4-bromophenyl)-4-[3-(2-chlorophenyl)prop-2-enylidene]pyrazolidine-3,5-dione (PubChem CID 1368526) has the molecular formula C18H12BrClN2O2 and a molecular weight of 403.66 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[3-(2-chlorophenyl)prop-2-enylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[3-(2-chlorophenyl)prop-2-enylidene]pyrazolidine-3,5-dione
PubChem CID1368526
Molecular FormulaC18H12BrClN2O2
Molecular Weight403.66 g/mol
Exact Mass401.98
IUPAC Name1-(4-bromophenyl)-4-[3-(2-chlorophenyl)prop-2-enylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Br)cc2)C(=O)C1=CC=Cc1ccccc1Cl
InChIInChI=1S/C18H12BrClN2O2/c19-13-8-10-14(11-9-13)22-18(24)15(17(23)21-22)6-3-5-12-4-1-2-7-16(12)20/h1-11H,(H,21,23)
InChIKeyZTCTZKDKZNPIJX-UHFFFAOYSA-N
XLogP4.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.66
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-bromophenyl)-4-[(2-fluorophenyl)methylidene]pyrazolidine-3,5-dione
CID 3097787
5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 71509781
1-(3,4-dichlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione
CID 888660
(4Z)-4-[(2-bromophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6146053
(4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2251098
(4Z)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione
CID 56697691
ethyl 2-[2-[(Z)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetate
CID 1016366
(4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione
CID 834076
(4E)-1-(4-bromophenyl)-4-[(3-iodophenyl)methylidene]pyrazolidine-3,5-dione
CID 1159268
1-(3-chlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione
CID 834881
4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 74696440
4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione
CID 1159225

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[3-(2-chlorophenyl)prop-2-enylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(4-bromophenyl)-4-[3-(2-chlorophenyl)prop-2-enylidene]pyrazolidine-3,5-dione (CID 1368526) is 1-(4-bromophenyl)-4-[3-(2-chlorophenyl)prop-2-enylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(4-bromophenyl)-4-[3-(2-chlorophenyl)prop-2-enylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(4-bromophenyl)-4-[3-(2-chlorophenyl)prop-2-enylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccc(Br)cc2)C(=O)C1=CC=Cc1ccccc1Cl.
What is the InChIKey of 1-(4-bromophenyl)-4-[3-(2-chlorophenyl)prop-2-enylidene]pyrazolidine-3,5-dione?
The InChIKey is ZTCTZKDKZNPIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClN2O2/c19-13-8-10-14(11-9-13)22-18(24)15(17(23)21-22)6-3-5-12-4-1-2-7-16(12)20/h1-11H,(H,21,23).
What are the key properties of 1-(4-bromophenyl)-4-[3-(2-chlorophenyl)prop-2-enylidene]pyrazolidine-3,5-dione?
1-(4-bromophenyl)-4-[3-(2-chlorophenyl)prop-2-enylidene]pyrazolidine-3,5-dione has a molecular weight of 403.66 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[3-(2-chlorophenyl)prop-2-enylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1368526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).