4-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione

C20H12ClFN4O4 — CID 2918466

IUPAC4-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)cc2)C(=O)C1=Cc1cccn1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H12ClFN4O4/c21-17-8-7-15(11-18(17)26(29)30)24-9-1-2-14(24)10-16-19(27)23-25(20(16)28)13-5-3-12(22)4-6-13/h1-11H,(H,23,27)
InChIKeyHTOTXBBBBYRODJ-UHFFFAOYSA-N
MW426.79 g/mol
LogP3.64
Rot. Bonds4

About 4-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione

4-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione (PubChem CID 2918466) has the molecular formula C20H12ClFN4O4 and a molecular weight of 426.79 g/mol. Its IUPAC name is 4-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
PubChem CID2918466
Molecular FormulaC20H12ClFN4O4
Molecular Weight426.79 g/mol
Exact Mass426.05
IUPAC Name4-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)cc2)C(=O)C1=Cc1cccn1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H12ClFN4O4/c21-17-8-7-15(11-18(17)26(29)30)24-9-1-2-14(24)10-16-19(27)23-25(20(16)28)13-5-3-12(22)4-6-13/h1-11H,(H,23,27)
InChIKeyHTOTXBBBBYRODJ-UHFFFAOYSA-N
XLogP3.64
TPSA97.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.79
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 2915257
(4E)-1-(3,4-dichlorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 5341137
4-[2-[(E)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 1016207
1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1352777
4-[2-[(Z)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 5455112
(4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6298149
(4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 5441537
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6089655
(5E)-1-[(4-fluorophenyl)methyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1311995
(4Z)-4-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404148
4-[(2-hydroxy-3-nitrophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 171132051
4-[2-[[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 1016230

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione?
The IUPAC name of 4-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione (CID 2918466) is 4-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for 4-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione is O=C1NN(c2ccc(F)cc2)C(=O)C1=Cc1cccn1-c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione?
The InChIKey is HTOTXBBBBYRODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN4O4/c21-17-8-7-15(11-18(17)26(29)30)24-9-1-2-14(24)10-16-19(27)23-25(20(16)28)13-5-3-12(22)4-6-13/h1-11H,(H,23,27).
What are the key properties of 4-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione?
4-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione has a molecular weight of 426.79 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 2918466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).