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

C17H12FN3O6 — CID 1105597

IUPAC(4Z)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H12FN3O6/c1-27-14-8-9(7-13(15(14)22)21(25)26)6-12-16(23)19-20(17(12)24)11-4-2-10(18)3-5-11/h2-8,22H,1H3,(H,19,23)/b12-6-
InChIKeyJRSIRPWLVZNJHD-SDQBBNPISA-N
MW373.30 g/mol
LogP1.91
Rot. Bonds4

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

(4Z)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 1105597) has the molecular formula C17H12FN3O6 and a molecular weight of 373.30 g/mol. Its IUPAC name is (4Z)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID1105597
Molecular FormulaC17H12FN3O6
Molecular Weight373.30 g/mol
Exact Mass373.07
IUPAC Name(4Z)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H12FN3O6/c1-27-14-8-9(7-13(15(14)22)21(25)26)6-12-16(23)19-20(17(12)24)11-4-2-10(18)3-5-11/h2-8,22H,1H3,(H,19,23)/b12-6-
InChIKeyJRSIRPWLVZNJHD-SDQBBNPISA-N
XLogP1.91
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 51.91
H-Bond Donors ≤ 52
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'}

Analyze (4Z)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione (CID 1105597) is (4Z)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione is COc1cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of (4Z)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is JRSIRPWLVZNJHD-SDQBBNPISA-N. The full InChI is InChI=1S/C17H12FN3O6/c1-27-14-8-9(7-13(15(14)22)21(25)26)6-12-16(23)19-20(17(12)24)11-4-2-10(18)3-5-11/h2-8,22H,1H3,(H,19,23)/b12-6-.
What are the key properties of (4Z)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
(4Z)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 373.30 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1105597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).