(4E)-2-(3-chlorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-methylpyrazol-3-one

C24H18ClFN2O2 — CID 5292078

IUPAC(4E)-2-(3-chlorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C24H18ClFN2O2/c1-16-22(24(29)28(27-16)20-7-4-6-19(25)14-20)13-17-9-11-21(12-10-17)30-15-18-5-2-3-8-23(18)26/h2-14H,15H2,1H3/b22-13+
InChIKeyMLRLAWKJTIJIQE-LPYMAVHISA-N
MW420.87 g/mol
LogP5.86
Rot. Bonds5

About (4E)-2-(3-chlorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-methylpyrazol-3-one

(4E)-2-(3-chlorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-methylpyrazol-3-one (PubChem CID 5292078) has the molecular formula C24H18ClFN2O2 and a molecular weight of 420.87 g/mol. Its IUPAC name is (4E)-2-(3-chlorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(3-chlorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-methylpyrazol-3-one
PubChem CID5292078
Molecular FormulaC24H18ClFN2O2
Molecular Weight420.87 g/mol
Exact Mass420.10
IUPAC Name(4E)-2-(3-chlorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C24H18ClFN2O2/c1-16-22(24(29)28(27-16)20-7-4-6-19(25)14-20)13-17-9-11-21(12-10-17)30-15-18-5-2-3-8-23(18)26/h2-14H,15H2,1H3/b22-13+
InChIKeyMLRLAWKJTIJIQE-LPYMAVHISA-N
XLogP5.86
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.87
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-chlorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-(3-chlorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-methylpyrazol-3-one (CID 5292078) is (4E)-2-(3-chlorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-(3-chlorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-(3-chlorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-methylpyrazol-3-one is CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(OCc2ccccc2F)cc1.
What is the InChIKey of (4E)-2-(3-chlorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-methylpyrazol-3-one?
The InChIKey is MLRLAWKJTIJIQE-LPYMAVHISA-N. The full InChI is InChI=1S/C24H18ClFN2O2/c1-16-22(24(29)28(27-16)20-7-4-6-19(25)14-20)13-17-9-11-21(12-10-17)30-15-18-5-2-3-8-23(18)26/h2-14H,15H2,1H3/b22-13+.
What are the key properties of (4E)-2-(3-chlorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-methylpyrazol-3-one?
(4E)-2-(3-chlorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-methylpyrazol-3-one has a molecular weight of 420.87 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-chlorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 5292078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).