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

C17H13FN2O3 — CID 5183549

IUPAC1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1ccc(C=C2C(=O)NN(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C17H13FN2O3/c1-23-14-8-2-11(3-9-14)10-15-16(21)19-20(17(15)22)13-6-4-12(18)5-7-13/h2-10H,1H3,(H,19,21)
InChIKeyLINXJZUGPQVKNT-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.30
Rot. Bonds3

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

1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 5183549) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID5183549
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1ccc(C=C2C(=O)NN(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C17H13FN2O3/c1-23-14-8-2-11(3-9-14)10-15-16(21)19-20(17(15)22)13-6-4-12(18)5-7-13/h2-10H,1H3,(H,19,21)
InChIKeyLINXJZUGPQVKNT-UHFFFAOYSA-N
XLogP2.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.30
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

1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 2871852
(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
(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione
CID 44591835
(4E)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2248290
4-[[4-(dipropylamino)phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 3713193
(4Z)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 839801
4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 3507391
4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 695134
(4E)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1360867
(4E)-1-(4-fluorophenyl)-4-[[4-[methyl(3-methylbutyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione
CID 1007356
4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4022647

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 5183549) is 1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is COc1ccc(C=C2C(=O)NN(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is LINXJZUGPQVKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3/c1-23-14-8-2-11(3-9-14)10-15-16(21)19-20(17(15)22)13-6-4-12(18)5-7-13/h2-10H,1H3,(H,19,21).
What are the key properties of 1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 312.30 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 5183549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).