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

C16H9ClF2N2O2 — CID 720220

IUPAC(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C/c1ccc(F)cc1
InChIInChI=1S/C16H9ClF2N2O2/c17-13-8-11(5-6-14(13)19)21-16(23)12(15(22)20-21)7-9-1-3-10(18)4-2-9/h1-8H,(H,20,22)/b12-7+
InChIKeyRBQIGDGWFTXMDT-KPKJPENVSA-N
MW334.71 g/mol
LogP3.08
Rot. Bonds2

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

(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 720220) has the molecular formula C16H9ClF2N2O2 and a molecular weight of 334.71 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID720220
Molecular FormulaC16H9ClF2N2O2
Molecular Weight334.71 g/mol
Exact Mass334.03
IUPAC Name(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C/c1ccc(F)cc1
InChIInChI=1S/C16H9ClF2N2O2/c17-13-8-11(5-6-14(13)19)21-16(23)12(15(22)20-21)7-9-1-3-10(18)4-2-9/h1-8H,(H,20,22)/b12-7+
InChIKeyRBQIGDGWFTXMDT-KPKJPENVSA-N
XLogP3.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.71
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-Benzylidene-1-(4-iodophenyl)-3,5-pyrazolidinedione
CID 1049055
4-(4-Iodobenzylidene)-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 10301426
2-(2-Chlorophenyl)-4-(2-fluorophenyl)-5-methyl-1h-pyrazolo[4,3-c]pyridine-3,6(2h,5h)-dione
CID 49836516
1-(3-Chloro-4-fluorophenyl)-4-(1-methylethylidene)-3,5-pyrazolidinedione
CID 704173
(4E)-4-[(4-chlorophenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 1021429
2-(3-chlorophenyl)-5-methyl-4-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 2766656
4-Benzylidene-1-phenyl-pyrazolidine-3,5-dione
CID 834001
1-(3-Chloro-4-methyl-phenyl)-4-isopropylidene-pyrazolidine-3,5-dione
CID 621951
4-Benzylidene-1-(3,4-dichlorophenyl)-3,5-pyrazolidinedione
CID 748299
3,5-Pyrazolidinedione, 4-[(4-fluorophenyl)methylene]-1-phenyl-
CID 2241713
(4Z)-1-(3-chlorophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione
CID 1780360
4-Benzyliden-1-phenyl-3,5-dioxopyrazolidine
CID 316119

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione (CID 720220) is (4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C/c1ccc(F)cc1.
What is the InChIKey of (4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is RBQIGDGWFTXMDT-KPKJPENVSA-N. The full InChI is InChI=1S/C16H9ClF2N2O2/c17-13-8-11(5-6-14(13)19)21-16(23)12(15(22)20-21)7-9-1-3-10(18)4-2-9/h1-8H,(H,20,22)/b12-7+.
What are the key properties of (4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 334.71 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 720220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).