(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione

C17H10ClFN2O4 — CID 1371913

IUPAC(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H10ClFN2O4/c18-12-7-10(2-3-13(12)19)21-17(23)11(16(22)20-21)5-9-1-4-14-15(6-9)25-8-24-14/h1-7H,8H2,(H,20,22)/b11-5+
InChIKeyDANYWFZKJMPHKM-VZUCSPMQSA-N
MW360.73 g/mol
LogP2.67
Rot. Bonds2

About (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione

(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione (PubChem CID 1371913) has the molecular formula C17H10ClFN2O4 and a molecular weight of 360.73 g/mol. Its IUPAC name is (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione
PubChem CID1371913
Molecular FormulaC17H10ClFN2O4
Molecular Weight360.73 g/mol
Exact Mass360.03
IUPAC Name(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H10ClFN2O4/c18-12-7-10(2-3-13(12)19)21-17(23)11(16(22)20-21)5-9-1-4-14-15(6-9)25-8-24-14/h1-7H,8H2,(H,20,22)/b11-5+
InChIKeyDANYWFZKJMPHKM-VZUCSPMQSA-N
XLogP2.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.73
LogP ≤ 52.67
H-Bond Donors ≤ 51
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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Related Compounds

(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione
CID 2248997
4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione
CID 1159225
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrazolidine-3,5-dione
CID 127243582
4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-bromophenyl)pyrazolidine-3,5-dione
CID 1075243
1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 2871852
4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1367919
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50874260
4-[(E)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzaldehyde
CID 1021434
1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione
CID 3551712
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2274164
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 5400944
(4Z)-4-benzylidene-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 748300

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione (CID 1371913) is (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione is O=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione?
The InChIKey is DANYWFZKJMPHKM-VZUCSPMQSA-N. The full InChI is InChI=1S/C17H10ClFN2O4/c18-12-7-10(2-3-13(12)19)21-17(23)11(16(22)20-21)5-9-1-4-14-15(6-9)25-8-24-14/h1-7H,8H2,(H,20,22)/b11-5+.
What are the key properties of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione?
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione has a molecular weight of 360.73 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 1371913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).