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

C20H13FN2O3 — CID 880464

IUPAC1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)cc2)C(=O)C1=Cc1ccc(-c2ccccc2)o1
InChIInChI=1S/C20H13FN2O3/c21-14-6-8-15(9-7-14)23-20(25)17(19(24)22-23)12-16-10-11-18(26-16)13-4-2-1-3-5-13/h1-12H,(H,22,24)
InChIKeyNIYDWUDKDCWRDV-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.55
Rot. Bonds3

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

1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione (PubChem CID 880464) has the molecular formula C20H13FN2O3 and a molecular weight of 348.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
PubChem CID880464
Molecular FormulaC20H13FN2O3
Molecular Weight348.33 g/mol
Exact Mass348.09
IUPAC Name1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)cc2)C(=O)C1=Cc1ccc(-c2ccccc2)o1
InChIInChI=1S/C20H13FN2O3/c21-14-6-8-15(9-7-14)23-20(25)17(19(24)22-23)12-16-10-11-18(26-16)13-4-2-1-3-5-13/h1-12H,(H,22,24)
InChIKeyNIYDWUDKDCWRDV-UHFFFAOYSA-N
XLogP3.55
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 3892066
(4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1317313
4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 98454989
4-[5-[(E)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6367665
propan-2-yl 4-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 1108403
ethyl 4-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 1016221
3-[5-[(E)-[1-(3-chloro-4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1273139
4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzenesulfonamide
CID 6072940
ethyl 2-chloro-5-[5-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 21231152
4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5146740
4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1371910
(4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1342993

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione (CID 880464) is 1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccc(F)cc2)C(=O)C1=Cc1ccc(-c2ccccc2)o1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is NIYDWUDKDCWRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O3/c21-14-6-8-15(9-7-14)23-20(25)17(19(24)22-23)12-16-10-11-18(26-16)13-4-2-1-3-5-13/h1-12H,(H,22,24).
What are the key properties of 1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione?
1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 348.33 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 880464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).