(4E)-2-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylidene]-5-methylpyrazol-3-one

C17H11Cl2FN2O — CID 5284967

IUPAC(4E)-2-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1ccc(F)cc1
InChIInChI=1S/C17H11Cl2FN2O/c1-10-14(8-11-2-5-13(20)6-3-11)17(23)22(21-10)16-7-4-12(18)9-15(16)19/h2-9H,1H3/b14-8+
InChIKeyDOSCHBOKTNXGCL-RIYZIHGNSA-N
MW349.19 g/mol
LogP4.94
Rot. Bonds2

About (4E)-2-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylidene]-5-methylpyrazol-3-one

(4E)-2-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 5284967) has the molecular formula C17H11Cl2FN2O and a molecular weight of 349.19 g/mol. Its IUPAC name is (4E)-2-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID5284967
Molecular FormulaC17H11Cl2FN2O
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name(4E)-2-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1ccc(F)cc1
InChIInChI=1S/C17H11Cl2FN2O/c1-10-14(8-11-2-5-13(20)6-3-11)17(23)22(21-10)16-7-4-12(18)9-15(16)19/h2-9H,1H3/b14-8+
InChIKeyDOSCHBOKTNXGCL-RIYZIHGNSA-N
XLogP4.94
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylidene]-5-methylpyrazol-3-one (CID 5284967) is (4E)-2-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylidene]-5-methylpyrazol-3-one is CC1=NN(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1ccc(F)cc1.
What is the InChIKey of (4E)-2-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is DOSCHBOKTNXGCL-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H11Cl2FN2O/c1-10-14(8-11-2-5-13(20)6-3-11)17(23)22(21-10)16-7-4-12(18)9-15(16)19/h2-9H,1H3/b14-8+.
What are the key properties of (4E)-2-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylidene]-5-methylpyrazol-3-one?
(4E)-2-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 349.19 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 5284967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).