(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C17H13FN2O — CID 6537766

IUPAC(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(F)cc1
InChIInChI=1S/C17H13FN2O/c1-12-16(11-13-7-9-14(18)10-8-13)17(21)20(19-12)15-5-3-2-4-6-15/h2-11H,1H3/b16-11+
InChIKeyLUYIXTPIDRUCSX-LFIBNONCSA-N
MW280.30 g/mol
LogP3.63
Rot. Bonds2

About (4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 6537766) has the molecular formula C17H13FN2O and a molecular weight of 280.30 g/mol. Its IUPAC name is (4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID6537766
Molecular FormulaC17H13FN2O
Molecular Weight280.30 g/mol
Exact Mass280.10
IUPAC Name(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(F)cc1
InChIInChI=1S/C17H13FN2O/c1-12-16(11-13-7-9-14(18)10-8-13)17(21)20(19-12)15-5-3-2-4-6-15/h2-11H,1H3/b16-11+
InChIKeyLUYIXTPIDRUCSX-LFIBNONCSA-N
XLogP3.63
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.63
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)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 6537766) is (4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(F)cc1.
What is the InChIKey of (4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is LUYIXTPIDRUCSX-LFIBNONCSA-N. The full InChI is InChI=1S/C17H13FN2O/c1-12-16(11-13-7-9-14(18)10-8-13)17(21)20(19-12)15-5-3-2-4-6-15/h2-11H,1H3/b16-11+.
What are the key properties of (4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 280.30 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 6537766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).