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

C21H14FN3O4 — CID 4168378

IUPAC1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)cyclopenta-1,3-dien-1-yl]methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)cc2)C(=O)C1=CC1=CC=CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14FN3O4/c22-15-6-10-16(11-7-15)24-21(27)19(20(26)23-24)12-14-2-1-3-18(14)13-4-8-17(9-5-13)25(28)29/h1-12,18H,(H,23,26)
InChIKeyILCQSAGVHSTMCM-UHFFFAOYSA-N
MW391.36 g/mol
LogP3.32
Rot. Bonds4

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

1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)cyclopenta-1,3-dien-1-yl]methylidene]pyrazolidine-3,5-dione (PubChem CID 4168378) has the molecular formula C21H14FN3O4 and a molecular weight of 391.36 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)cyclopenta-1,3-dien-1-yl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)cyclopenta-1,3-dien-1-yl]methylidene]pyrazolidine-3,5-dione
PubChem CID4168378
Molecular FormulaC21H14FN3O4
Molecular Weight391.36 g/mol
Exact Mass391.10
IUPAC Name1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)cyclopenta-1,3-dien-1-yl]methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)cc2)C(=O)C1=CC1=CC=CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14FN3O4/c22-15-6-10-16(11-7-15)24-21(27)19(20(26)23-24)12-14-2-1-3-18(14)13-4-8-17(9-5-13)25(28)29/h1-12,18H,(H,23,26)
InChIKeyILCQSAGVHSTMCM-UHFFFAOYSA-N
XLogP3.32
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1317313
(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2247653
1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1352777
(4E)-1-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1329807
4-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 2918466
(4E)-1-(4-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 6529785
1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2892238
(4E)-1-(3,4-dichlorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 5341137
(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
1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5183549

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)cyclopenta-1,3-dien-1-yl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)cyclopenta-1,3-dien-1-yl]methylidene]pyrazolidine-3,5-dione (CID 4168378) is 1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)cyclopenta-1,3-dien-1-yl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)cyclopenta-1,3-dien-1-yl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)cyclopenta-1,3-dien-1-yl]methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccc(F)cc2)C(=O)C1=CC1=CC=CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)cyclopenta-1,3-dien-1-yl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is ILCQSAGVHSTMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O4/c22-15-6-10-16(11-7-15)24-21(27)19(20(26)23-24)12-14-2-1-3-18(14)13-4-8-17(9-5-13)25(28)29/h1-12,18H,(H,23,26).
What are the key properties of 1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)cyclopenta-1,3-dien-1-yl]methylidene]pyrazolidine-3,5-dione?
1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)cyclopenta-1,3-dien-1-yl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 391.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)cyclopenta-1,3-dien-1-yl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 4168378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).