1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione

C17H12ClFN2O3 — CID 2871852

IUPAC1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1ccc(C=C2C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C17H12ClFN2O3/c1-24-12-5-2-10(3-6-12)8-13-16(22)20-21(17(13)23)11-4-7-15(19)14(18)9-11/h2-9H,1H3,(H,20,22)
InChIKeyZPYBHSKINCMXGZ-UHFFFAOYSA-N
MW346.75 g/mol
LogP2.95
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione

1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 2871852) has the molecular formula C17H12ClFN2O3 and a molecular weight of 346.75 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID2871852
Molecular FormulaC17H12ClFN2O3
Molecular Weight346.75 g/mol
Exact Mass346.05
IUPAC Name1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1ccc(C=C2C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C17H12ClFN2O3/c1-24-12-5-2-10(3-6-12)8-13-16(22)20-21(17(13)23)11-4-7-15(19)14(18)9-11/h2-9H,1H3,(H,20,22)
InChIKeyZPYBHSKINCMXGZ-UHFFFAOYSA-N
XLogP2.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 52.95
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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Related Compounds

(4E)-1-(3,4-dichlorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1270516
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5407407
1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5183549
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione
CID 1371913
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrazolidine-3,5-dione
CID 127243582
4-[(E)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzaldehyde
CID 1021434
(4E)-1-(3,4-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 44592356
(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione
CID 44591835
(4E)-4-[(4-chlorophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
CID 2178022
(4Z)-4-benzylidene-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 748300
methyl 4-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzoate
CID 34883798
1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione
CID 71835127

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 2871852) is 1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is COc1ccc(C=C2C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is ZPYBHSKINCMXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O3/c1-24-12-5-2-10(3-6-12)8-13-16(22)20-21(17(13)23)11-4-7-15(19)14(18)9-11/h2-9H,1H3,(H,20,22).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 346.75 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 2871852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).