4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

C16H10ClFN2O2 — CID 74696440

IUPAC4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1c(F)cccc1Cl
InChIInChI=1S/C16H10ClFN2O2/c17-13-7-4-8-14(18)11(13)9-12-15(21)19-20(16(12)22)10-5-2-1-3-6-10/h1-9H,(H,19,21)
InChIKeyFOMQBBIIDKMSNR-UHFFFAOYSA-N
MW316.72 g/mol
LogP2.94
Rot. Bonds2

About 4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 74696440) has the molecular formula C16H10ClFN2O2 and a molecular weight of 316.72 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID74696440
Molecular FormulaC16H10ClFN2O2
Molecular Weight316.72 g/mol
Exact Mass316.04
IUPAC Name4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1c(F)cccc1Cl
InChIInChI=1S/C16H10ClFN2O2/c17-13-7-4-8-14(18)11(13)9-12-15(21)19-20(16(12)22)10-5-2-1-3-6-10/h1-9H,(H,19,21)
InChIKeyFOMQBBIIDKMSNR-UHFFFAOYSA-N
XLogP2.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2-chloro-6-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 74696440) is 4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)C1=Cc1c(F)cccc1Cl.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is FOMQBBIIDKMSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O2/c17-13-7-4-8-14(18)11(13)9-12-15(21)19-20(16(12)22)10-5-2-1-3-6-10/h1-9H,(H,19,21).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 316.72 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 74696440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).