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

C20H12Cl2N4O4 — CID 5341137

IUPAC(4E)-1-(3,4-dichlorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H12Cl2N4O4/c21-17-8-7-15(11-18(17)22)25-20(28)16(19(27)23-25)10-14-2-1-9-24(14)12-3-5-13(6-4-12)26(29)30/h1-11H,(H,23,27)/b16-10+
InChIKeyCIQUSMISRISDEP-MHWRWJLKSA-N
MW443.25 g/mol
LogP4.15
Rot. Bonds4

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

(4E)-1-(3,4-dichlorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione (PubChem CID 5341137) has the molecular formula C20H12Cl2N4O4 and a molecular weight of 443.25 g/mol. Its IUPAC name is (4E)-1-(3,4-dichlorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dichlorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
PubChem CID5341137
Molecular FormulaC20H12Cl2N4O4
Molecular Weight443.25 g/mol
Exact Mass442.02
IUPAC Name(4E)-1-(3,4-dichlorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H12Cl2N4O4/c21-17-8-7-15(11-18(17)22)25-20(28)16(19(27)23-25)10-14-2-1-9-24(14)12-3-5-13(6-4-12)26(29)30/h1-11H,(H,23,27)/b16-10+
InChIKeyCIQUSMISRISDEP-MHWRWJLKSA-N
XLogP4.15
TPSA97.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.25
LogP ≤ 54.15
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
1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1352777
4-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 2918466
1-(3,4-dichlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1104469
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2281234
4-[2-[(Z)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 5455112
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4106049
(4Z)-4-benzylidene-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 748300
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126113773
2-[(E)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-4-nitrophenolate
CID 6966519
(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2247653
1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 3843731

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-dichlorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(3,4-dichlorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione (CID 5341137) is (4E)-1-(3,4-dichlorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(3,4-dichlorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(3,4-dichlorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cccn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4E)-1-(3,4-dichlorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is CIQUSMISRISDEP-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H12Cl2N4O4/c21-17-8-7-15(11-18(17)22)25-20(28)16(19(27)23-25)10-14-2-1-9-24(14)12-3-5-13(6-4-12)26(29)30/h1-11H,(H,23,27)/b16-10+.
What are the key properties of (4E)-1-(3,4-dichlorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione?
(4E)-1-(3,4-dichlorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 443.25 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-dichlorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 5341137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).