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

C20H13FN4O4 — CID 2915257

IUPAC1-(4-fluorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)cc2)C(=O)C1=Cc1cccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H13FN4O4/c21-13-3-5-15(6-4-13)24-20(27)18(19(26)22-24)12-17-2-1-11-23(17)14-7-9-16(10-8-14)25(28)29/h1-12H,(H,22,26)
InChIKeySYSLQADDBOAJSA-UHFFFAOYSA-N
MW392.35 g/mol
LogP2.99
Rot. Bonds4

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

1-(4-fluorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione (PubChem CID 2915257) has the molecular formula C20H13FN4O4 and a molecular weight of 392.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
PubChem CID2915257
Molecular FormulaC20H13FN4O4
Molecular Weight392.35 g/mol
Exact Mass392.09
IUPAC Name1-(4-fluorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)cc2)C(=O)C1=Cc1cccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H13FN4O4/c21-13-3-5-15(6-4-13)24-20(27)18(19(26)22-24)12-17-2-1-11-23(17)14-7-9-16(10-8-14)25(28)29/h1-12H,(H,22,26)
InChIKeySYSLQADDBOAJSA-UHFFFAOYSA-N
XLogP2.99
TPSA97.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 52.99
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-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1352777
(4E)-1-(3,4-dichlorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 5341137
4-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 2918466
4-[2-[(E)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 1016207
(5E)-1-[(4-fluorophenyl)methyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1311995
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2281234
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4106049
1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)cyclopenta-1,3-dien-1-yl]methylidene]pyrazolidine-3,5-dione
CID 4168378
(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2247653
(4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1317313
(5E)-1-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126251486
(5E)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236252

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(4-fluorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione (CID 2915257) is 1-(4-fluorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(4-fluorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccc(F)cc2)C(=O)C1=Cc1cccn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is SYSLQADDBOAJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4O4/c21-13-3-5-15(6-4-13)24-20(27)18(19(26)22-24)12-17-2-1-11-23(17)14-7-9-16(10-8-14)25(28)29/h1-12H,(H,22,26).
What are the key properties of 1-(4-fluorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione?
1-(4-fluorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 392.35 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 2915257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).