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

C17H13BrN2O4 — CID 1104827

IUPAC(4Z)-1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)c1O
InChIInChI=1S/C17H13BrN2O4/c1-24-14-4-2-3-10(15(14)21)9-13-16(22)19-20(17(13)23)12-7-5-11(18)6-8-12/h2-9,21H,1H3,(H,19,22)/b13-9-
InChIKeyBCYOBRRMFNGTQC-LCYFTJDESA-N
MW389.21 g/mol
LogP2.62
Rot. Bonds3

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

(4Z)-1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 1104827) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is (4Z)-1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID1104827
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name(4Z)-1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)c1O
InChIInChI=1S/C17H13BrN2O4/c1-24-14-4-2-3-10(15(14)21)9-13-16(22)19-20(17(13)23)12-7-5-11(18)6-8-12/h2-9,21H,1H3,(H,19,22)/b13-9-
InChIKeyBCYOBRRMFNGTQC-LCYFTJDESA-N
XLogP2.62
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1108979
(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1108981
1-(4-Bromophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6614843
4-(4-(4-Hydroxy-3-methoxybenzylidene)-3,5-dioxopyrazolidin-1-yl)benzonitrile
CID 44592495
(4E)-1-(4-fluorophenyl)-4-(4-hydroxy-3-methoxybenzylidene)pyrazolidine-3,5-dione
CID 839804
(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-chlorophenyl)pyrazolidine-3,5-dione
CID 1108983
1-(4-Bromophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4010130
(4E)-4-(4-hydroxy-3-methoxybenzylidene)-1-(4-methoxyphenyl)pyrazolidine-3,5-dione
CID 44591836
2-Bromo-4-((1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene)methyl)-6-methoxyphenyl acetate
CID 52918074
(4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1018284
4-(4-Hydroxy-3-methoxybenzylidene)-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 825523
4-(3-Hydroxy-4-methoxybenzylidene)-1-(4-methoxyphenyl)pyrazolidine-3,5-dione
CID 44591835

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 1104827) is (4Z)-1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is COc1cccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)c1O.
What is the InChIKey of (4Z)-1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is BCYOBRRMFNGTQC-LCYFTJDESA-N. The full InChI is InChI=1S/C17H13BrN2O4/c1-24-14-4-2-3-10(15(14)21)9-13-16(22)19-20(17(13)23)12-7-5-11(18)6-8-12/h2-9,21H,1H3,(H,19,22)/b13-9-.
What are the key properties of (4Z)-1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
(4Z)-1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 389.21 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1104827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).