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

C23H14ClN3O6 — CID 3503707

IUPAC[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 2-chlorobenzoate
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1cc([N+](=O)[O-])ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C23H14ClN3O6/c24-19-9-5-4-8-17(19)23(30)33-20-11-10-16(27(31)32)12-14(20)13-18-21(28)25-26(22(18)29)15-6-2-1-3-7-15/h1-13H,(H,25,28)
InChIKeyGQGFHKBQUNIRSE-UHFFFAOYSA-N
MW463.83 g/mol
LogP3.93
Rot. Bonds5

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

[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 2-chlorobenzoate (PubChem CID 3503707) has the molecular formula C23H14ClN3O6 and a molecular weight of 463.83 g/mol. Its IUPAC name is [2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 2-chlorobenzoate
PubChem CID3503707
Molecular FormulaC23H14ClN3O6
Molecular Weight463.83 g/mol
Exact Mass463.06
IUPAC Name[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 2-chlorobenzoate
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1cc([N+](=O)[O-])ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C23H14ClN3O6/c24-19-9-5-4-8-17(19)23(30)33-20-11-10-16(27(31)32)12-14(20)13-18-21(28)25-26(22(18)29)15-6-2-1-3-7-15/h1-13H,(H,25,28)
InChIKeyGQGFHKBQUNIRSE-UHFFFAOYSA-N
XLogP3.93
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.83
LogP ≤ 53.93
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-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate
CID 124548158
4-[[2-[2-(2-chlorophenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2905356
[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 4237659
(4Z)-4-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2189689
(4E)-4-[[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6536320
(4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6147516
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 23102414
(4Z)-4-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6157817
(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126403991
[2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate
CID 6180451
(4E)-1-(4-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 6529785
(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2247653

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 2-chlorobenzoate?
The IUPAC name of [2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 2-chlorobenzoate (CID 3503707) is [2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 2-chlorobenzoate.
What is the SMILES notation for [2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 2-chlorobenzoate?
The canonical SMILES for [2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 2-chlorobenzoate is O=C1NN(c2ccccc2)C(=O)C1=Cc1cc([N+](=O)[O-])ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 2-chlorobenzoate?
The InChIKey is GQGFHKBQUNIRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3O6/c24-19-9-5-4-8-17(19)23(30)33-20-11-10-16(27(31)32)12-14(20)13-18-21(28)25-26(22(18)29)15-6-2-1-3-7-15/h1-13H,(H,25,28).
What are the key properties of [2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 2-chlorobenzoate?
[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 2-chlorobenzoate has a molecular weight of 463.83 g/mol, XLogP of 3.93, 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]-4-nitrophenyl] 2-chlorobenzoate is sourced from PubChem (CID 3503707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).