(4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

C16H11ClN2O3 — CID 126409887

IUPAC(4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(O)c(Cl)c1
InChIInChI=1S/C16H11ClN2O3/c17-13-9-10(6-7-14(13)20)8-12-15(21)18-19(16(12)22)11-4-2-1-3-5-11/h1-9,20H,(H,18,21)/b12-8-
InChIKeyHDDPNHXQHUJKFS-WQLSENKSSA-N
MW314.73 g/mol
LogP2.51
Rot. Bonds2

About (4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 126409887) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID126409887
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Name(4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(O)c(Cl)c1
InChIInChI=1S/C16H11ClN2O3/c17-13-9-10(6-7-14(13)20)8-12-15(21)18-19(16(12)22)11-4-2-1-3-5-11/h1-9,20H,(H,18,21)/b12-8-
InChIKeyHDDPNHXQHUJKFS-WQLSENKSSA-N
XLogP2.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.51
H-Bond Donors ≤ 52
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

(4Z)-4-[(4-hydroxy-3-iodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404338
(4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6298149
(4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2251098
4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 3100876
4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3949317
(4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2253621
(4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione
CID 834076
4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2901610
4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3257386
(4Z)-4-[(3-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5395420
(4Z)-4-benzylidene-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 748300
(2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 124552017

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 126409887) is (4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(O)c(Cl)c1.
What is the InChIKey of (4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is HDDPNHXQHUJKFS-WQLSENKSSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c17-13-9-10(6-7-14(13)20)8-12-15(21)18-19(16(12)22)11-4-2-1-3-5-11/h1-9,20H,(H,18,21)/b12-8-.
What are the key properties of (4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 314.73 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 126409887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).