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

C17H13FN2O3 — CID 24762029

IUPAC(4Z)-1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C17H13FN2O3/c1-23-14-4-2-3-11(9-14)10-15-16(21)19-20(17(15)22)13-7-5-12(18)6-8-13/h2-10H,1H3,(H,19,21)/b15-10-
InChIKeyBMXPJZMXJXORAZ-GDNBJRDFSA-N
MW312.30 g/mol
LogP2.30
Rot. Bonds3

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

(4Z)-1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 24762029) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is (4Z)-1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID24762029
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name(4Z)-1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C17H13FN2O3/c1-23-14-4-2-3-11(9-14)10-15-16(21)19-20(17(15)22)13-7-5-12(18)6-8-13/h2-10H,1H3,(H,19,21)/b15-10-
InChIKeyBMXPJZMXJXORAZ-GDNBJRDFSA-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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Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 24762029) is (4Z)-1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is COc1cccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)c1.
What is the InChIKey of (4Z)-1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is BMXPJZMXJXORAZ-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H13FN2O3/c1-23-14-4-2-3-11(9-14)10-15-16(21)19-20(17(15)22)13-7-5-12(18)6-8-13/h2-10H,1H3,(H,19,21)/b15-10-.
What are the key properties of (4Z)-1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
(4Z)-1-(4-fluorophenyl)-4-[(3-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 (4Z)-1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 24762029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).