(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

C17H13BrN2O4 — CID 1108979

IUPAC(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1O
InChIInChI=1S/C17H13BrN2O4/c1-24-14-9-10(8-13(18)15(14)21)7-12-16(22)19-20(17(12)23)11-5-3-2-4-6-11/h2-9,21H,1H3,(H,19,22)/b12-7-
InChIKeyYRKSIFGJBITLBC-GHXNOFRVSA-N
MW389.21 g/mol
LogP2.62
Rot. Bonds3

About (4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 1108979) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID1108979
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1O
InChIInChI=1S/C17H13BrN2O4/c1-24-14-9-10(8-13(18)15(14)21)7-12-16(22)19-20(17(12)23)11-5-3-2-4-6-11/h2-9,21H,1H3,(H,19,22)/b12-7-
InChIKeyYRKSIFGJBITLBC-GHXNOFRVSA-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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 1108979) is (4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1O.
What is the InChIKey of (4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is YRKSIFGJBITLBC-GHXNOFRVSA-N. The full InChI is InChI=1S/C17H13BrN2O4/c1-24-14-9-10(8-13(18)15(14)21)7-12-16(22)19-20(17(12)23)11-5-3-2-4-6-11/h2-9,21H,1H3,(H,19,22)/b12-7-.
What are the key properties of (4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-phenylpyrazolidine-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)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 1108979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).