(4Z)-1-(4-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione

C16H10FN3O5 — CID 881929

IUPAC(4Z)-1-(4-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C16H10FN3O5/c17-10-4-6-11(7-5-10)19-16(23)12(15(22)18-19)8-9-2-1-3-13(14(9)21)20(24)25/h1-8,21H,(H,18,22)/b12-8-
InChIKeyJXDSWZMSVUEUDO-WQLSENKSSA-N
MW343.27 g/mol
LogP1.90
Rot. Bonds3

About (4Z)-1-(4-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione

(4Z)-1-(4-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 881929) has the molecular formula C16H10FN3O5 and a molecular weight of 343.27 g/mol. Its IUPAC name is (4Z)-1-(4-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-(4-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID881929
Molecular FormulaC16H10FN3O5
Molecular Weight343.27 g/mol
Exact Mass343.06
IUPAC Name(4Z)-1-(4-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C16H10FN3O5/c17-10-4-6-11(7-5-10)19-16(23)12(15(22)18-19)8-9-2-1-3-13(14(9)21)20(24)25/h1-8,21H,(H,18,22)/b12-8-
InChIKeyJXDSWZMSVUEUDO-WQLSENKSSA-N
XLogP1.90
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-(4-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione (CID 881929) is (4Z)-1-(4-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-(4-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-(4-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of (4Z)-1-(4-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is JXDSWZMSVUEUDO-WQLSENKSSA-N. The full InChI is InChI=1S/C16H10FN3O5/c17-10-4-6-11(7-5-10)19-16(23)12(15(22)18-19)8-9-2-1-3-13(14(9)21)20(24)25/h1-8,21H,(H,18,22)/b12-8-.
What are the key properties of (4Z)-1-(4-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
(4Z)-1-(4-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 343.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 881929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).