(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

C16H11N3O4 — CID 2247653

IUPAC(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11N3O4/c20-15-14(10-11-6-8-13(9-7-11)19(22)23)16(21)18(17-15)12-4-2-1-3-5-12/h1-10H,(H,17,20)/b14-10-
InChIKeyVYUIEWYCPNCSNZ-UVTDQMKNSA-N
MW309.28 g/mol
LogP2.06
Rot. Bonds3

About (4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 2247653) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is (4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID2247653
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Name(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11N3O4/c20-15-14(10-11-6-8-13(9-7-11)19(22)23)16(21)18(17-15)12-4-2-1-3-5-12/h1-10H,(H,17,20)/b14-10-
InChIKeyVYUIEWYCPNCSNZ-UVTDQMKNSA-N
XLogP2.06
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.06
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

4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
CID 7321307
4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4022647
(4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6298149
(4Z)-4-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126406018
(4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione
CID 834076
(4Z)-4-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126412036
1-(4-fluorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 2915257
4-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3353463
4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1221911
4-[[2-[2-(2-chlorophenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2905356
1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1352777
(4E)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126206488

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 2247653) is (4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is VYUIEWYCPNCSNZ-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H11N3O4/c20-15-14(10-11-6-8-13(9-7-11)19(22)23)16(21)18(17-15)12-4-2-1-3-5-12/h1-10H,(H,17,20)/b14-10-.
What are the key properties of (4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 309.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 2247653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).