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

C21H16N4O4 — CID 1352777

IUPAC1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)C(=Cc3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C21H16N4O4/c1-14-4-6-16(7-5-14)24-21(27)19(20(26)22-24)13-18-3-2-12-23(18)15-8-10-17(11-9-15)25(28)29/h2-13H,1H3,(H,22,26)
InChIKeyPIIWUSRRZLIJNR-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.16
Rot. Bonds4

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

1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione (PubChem CID 1352777) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
PubChem CID1352777
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Name1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)C(=Cc3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C21H16N4O4/c1-14-4-6-16(7-5-14)24-21(27)19(20(26)22-24)13-18-3-2-12-23(18)15-8-10-17(11-9-15)25(28)29/h2-13H,1H3,(H,22,26)
InChIKeyPIIWUSRRZLIJNR-UHFFFAOYSA-N
XLogP3.16
TPSA97.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.16
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
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2281234
4-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 2918466
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4106049
(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2247653
4-[(2-hydroxy-3-nitrophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 171132051
4-[2-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 2189107
4-[2-[(E)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 1016207
(5E)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236252
(5E)-1-(4-methoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021626
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126113773

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione (CID 1352777) is 1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione is Cc1ccc(N2NC(=O)C(=Cc3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is PIIWUSRRZLIJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4/c1-14-4-6-16(7-5-14)24-21(27)19(20(26)22-24)13-18-3-2-12-23(18)15-8-10-17(11-9-15)25(28)29/h2-13H,1H3,(H,22,26).
What are the key properties of 1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione?
1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 388.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1352777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).