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

C16H10ClN3O5 — CID 6298149

IUPAC(4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10ClN3O5/c17-12-7-9(8-13(14(12)21)20(24)25)6-11-15(22)18-19(16(11)23)10-4-2-1-3-5-10/h1-8,21H,(H,18,22)/b11-6-
InChIKeyBPUXMUMVKUCJGA-WDZFZDKYSA-N
MW359.73 g/mol
LogP2.42
Rot. Bonds3

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

(4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 6298149) has the molecular formula C16H10ClN3O5 and a molecular weight of 359.73 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID6298149
Molecular FormulaC16H10ClN3O5
Molecular Weight359.73 g/mol
Exact Mass359.03
IUPAC Name(4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10ClN3O5/c17-12-7-9(8-13(14(12)21)20(24)25)6-11-15(22)18-19(16(11)23)10-4-2-1-3-5-10/h1-8,21H,(H,18,22)/b11-6-
InChIKeyBPUXMUMVKUCJGA-WDZFZDKYSA-N
XLogP2.42
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.73
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126409887
(4Z)-4-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124548396
4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3651387
propan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate
CID 4541902
(4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1327926
(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2247653
4-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4317138
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 98438027
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid
CID 4210151
2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
CID 126405459
4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-nitrophenolate
CID 2254483
[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenyl] acetate
CID 4038420

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 6298149) is (4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of (4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is BPUXMUMVKUCJGA-WDZFZDKYSA-N. The full InChI is InChI=1S/C16H10ClN3O5/c17-12-7-9(8-13(14(12)21)20(24)25)6-11-15(22)18-19(16(11)23)10-4-2-1-3-5-10/h1-8,21H,(H,18,22)/b11-6-.
What are the key properties of (4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 359.73 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 6298149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).