4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

C21H15FN4O3 — CID 5219123

IUPAC4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCC(=O)n1cc(C=C2C(=O)NN(c3ccccc3)C2=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H15FN4O3/c1-13(27)25-12-15(19(23-25)14-7-9-16(22)10-8-14)11-18-20(28)24-26(21(18)29)17-5-3-2-4-6-17/h2-12H,1H3,(H,24,28)
InChIKeyCSPZJGTVAAONIY-UHFFFAOYSA-N
MW390.37 g/mol
LogP2.81
Rot. Bonds3

About 4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 5219123) has the molecular formula C21H15FN4O3 and a molecular weight of 390.37 g/mol. Its IUPAC name is 4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID5219123
Molecular FormulaC21H15FN4O3
Molecular Weight390.37 g/mol
Exact Mass390.11
IUPAC Name4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCC(=O)n1cc(C=C2C(=O)NN(c3ccccc3)C2=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H15FN4O3/c1-13(27)25-12-15(19(23-25)14-7-9-16(22)10-8-14)11-18-20(28)24-26(21(18)29)17-5-3-2-4-6-17/h2-12H,1H3,(H,24,28)
InChIKeyCSPZJGTVAAONIY-UHFFFAOYSA-N
XLogP2.81
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 5219123) is 4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is CC(=O)n1cc(C=C2C(=O)NN(c3ccccc3)C2=O)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is CSPZJGTVAAONIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O3/c1-13(27)25-12-15(19(23-25)14-7-9-16(22)10-8-14)11-18-20(28)24-26(21(18)29)17-5-3-2-4-6-17/h2-12H,1H3,(H,24,28).
What are the key properties of 4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 390.37 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 5219123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).