2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide

C24H17FN4O6 — CID 3616256

IUPAC2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
SMILESO=C(COc1c(C=C2C(=O)NN(c3ccccc3)C2=O)cccc1[N+](=O)[O-])Nc1cccc(F)c1
InChIInChI=1S/C24H17FN4O6/c25-16-7-5-8-17(13-16)26-21(30)14-35-22-15(6-4-11-20(22)29(33)34)12-19-23(31)27-28(24(19)32)18-9-2-1-3-10-18/h1-13H,14H2,(H,26,30)(H,27,31)
InChIKeyKLYIXPUSSWDLTE-UHFFFAOYSA-N
MW476.42 g/mol
LogP3.21
Rot. Bonds7

About 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide

2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 3616256) has the molecular formula C24H17FN4O6 and a molecular weight of 476.42 g/mol. Its IUPAC name is 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
PubChem CID3616256
Molecular FormulaC24H17FN4O6
Molecular Weight476.42 g/mol
Exact Mass476.11
IUPAC Name2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
SMILESO=C(COc1c(C=C2C(=O)NN(c3ccccc3)C2=O)cccc1[N+](=O)[O-])Nc1cccc(F)c1
InChIInChI=1S/C24H17FN4O6/c25-16-7-5-8-17(13-16)26-21(30)14-35-22-15(6-4-11-20(22)29(33)34)12-19-23(31)27-28(24(19)32)18-9-2-1-3-10-18/h1-13H,14H2,(H,26,30)(H,27,31)
InChIKeyKLYIXPUSSWDLTE-UHFFFAOYSA-N
XLogP3.21
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[3-bromo-2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126405455
[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] benzoate
CID 3552986
2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
CID 126405459
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide
CID 126409466
2-[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126413056
2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 6082185
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4555314
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid
CID 4210151
ethyl 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate
CID 124551029
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6089655
3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid
CID 3972879
4-[[4-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4540630

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide (CID 3616256) is 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide is O=C(COc1c(C=C2C(=O)NN(c3ccccc3)C2=O)cccc1[N+](=O)[O-])Nc1cccc(F)c1.
What is the InChIKey of 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide?
The InChIKey is KLYIXPUSSWDLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O6/c25-16-7-5-8-17(13-16)26-21(30)14-35-22-15(6-4-11-20(22)29(33)34)12-19-23(31)27-28(24(19)32)18-9-2-1-3-10-18/h1-13H,14H2,(H,26,30)(H,27,31).
What are the key properties of 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide?
2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 476.42 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 3616256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).