[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] benzoate

C23H15N3O6 — CID 3552986

IUPAC[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] benzoate
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1cccc([N+](=O)[O-])c1OC(=O)c1ccccc1
InChIInChI=1S/C23H15N3O6/c27-21-18(22(28)25(24-21)17-11-5-2-6-12-17)14-16-10-7-13-19(26(30)31)20(16)32-23(29)15-8-3-1-4-9-15/h1-14H,(H,24,27)
InChIKeyAPRRSHBNUXEUMB-UHFFFAOYSA-N
MW429.39 g/mol
LogP3.28
Rot. Bonds5

About [2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] benzoate

[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] benzoate (PubChem CID 3552986) has the molecular formula C23H15N3O6 and a molecular weight of 429.39 g/mol. Its IUPAC name is [2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] benzoate.

Molecular Properties

Compound Name[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] benzoate
PubChem CID3552986
Molecular FormulaC23H15N3O6
Molecular Weight429.39 g/mol
Exact Mass429.10
IUPAC Name[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] benzoate
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1cccc([N+](=O)[O-])c1OC(=O)c1ccccc1
InChIInChI=1S/C23H15N3O6/c27-21-18(22(28)25(24-21)17-11-5-2-6-12-17)14-16-10-7-13-19(26(30)31)20(16)32-23(29)15-8-3-1-4-9-15/h1-14H,(H,24,27)
InChIKeyAPRRSHBNUXEUMB-UHFFFAOYSA-N
XLogP3.28
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
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-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate
CID 6180451
2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
CID 3616256
4-[(2-hydroxy-3-nitrophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 171132051
2-[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid
CID 4691061
3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid
CID 3972879
(4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2251098
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid
CID 4210151
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 686465
[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenyl] acetate
CID 4038420
[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 2-chlorobenzoate
CID 3503707
(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2247653
(4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6298149

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] benzoate?
The IUPAC name of [2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] benzoate (CID 3552986) is [2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] benzoate.
What is the SMILES notation for [2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] benzoate?
The canonical SMILES for [2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] benzoate is O=C1NN(c2ccccc2)C(=O)C1=Cc1cccc([N+](=O)[O-])c1OC(=O)c1ccccc1.
What is the InChIKey of [2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] benzoate?
The InChIKey is APRRSHBNUXEUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O6/c27-21-18(22(28)25(24-21)17-11-5-2-6-12-17)14-16-10-7-13-19(26(30)31)20(16)32-23(29)15-8-3-1-4-9-15/h1-14H,(H,24,27).
What are the key properties of [2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] benzoate?
[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] benzoate has a molecular weight of 429.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] benzoate is sourced from PubChem (CID 3552986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).