(4E)-4-[ethoxy(phenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one

C19H15F3N2O2 — CID 101404945

IUPAC(4E)-4-[ethoxy(phenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
SMILESCCO/C(=C1/C(=O)N(c2ccccc2)N=C1C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H15F3N2O2/c1-2-26-16(13-9-5-3-6-10-13)15-17(19(20,21)22)23-24(18(15)25)14-11-7-4-8-12-14/h3-12H,2H2,1H3/b16-15+
InChIKeyHNTJNZBEGNUGRH-FOCLMDBBSA-N
MW360.34 g/mol
LogP4.40
Rot. Bonds4

About (4E)-4-[ethoxy(phenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one

(4E)-4-[ethoxy(phenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 101404945) has the molecular formula C19H15F3N2O2 and a molecular weight of 360.34 g/mol. Its IUPAC name is (4E)-4-[ethoxy(phenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[ethoxy(phenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
PubChem CID101404945
Molecular FormulaC19H15F3N2O2
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name(4E)-4-[ethoxy(phenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
SMILESCCO/C(=C1/C(=O)N(c2ccccc2)N=C1C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H15F3N2O2/c1-2-26-16(13-9-5-3-6-10-13)15-17(19(20,21)22)23-24(18(15)25)14-11-7-4-8-12-14/h3-12H,2H2,1H3/b16-15+
InChIKeyHNTJNZBEGNUGRH-FOCLMDBBSA-N
XLogP4.40
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 54.40
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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-Methoxy-benzylidene)-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 5395481
1-Phenyl-3-methyl-4-(2-methoxyphenylmethylene)-5-pyrazolone
CID 5377598
(4E)-4-(4-methoxybenzylidene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 5386456
4-(4-Methoxy-benzylidene)-5-methyl-2-pentafluorophenyl-2,4-dihydro-pyrazol-3-one
CID 5754148
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 15040001
4-bromo-5-(2,4-difluorobenzyloxy)-2-phenylpyridazin-3(2H)-one
CID 46887068
(4Z)-2-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one
CID 125977596
1-Phenyl-3-(trifluoromethyl)-4-[(Z)-3-(benzyloxy)benzylidene]-2-pyrazoline-5-one
CID 125978711
5-methyl-2-[3-(phenylmethoxymethyl)phenyl]-4H-pyrazol-3-one
CID 127037767
(4E)-4-{4-[(4-fluorobenzyl)oxy]benzylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 6485124
5-(benzyloxy)-4-bromo-2-phenylpyridazin-3(2H)-one
CID 46887067
4(1H)-Pyridazinone, 6-methyl-3-(phenylmethoxy)-1-(3-(trifluoromethyl)phenyl)-
CID 3073149

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[ethoxy(phenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The IUPAC name of (4E)-4-[ethoxy(phenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one (CID 101404945) is (4E)-4-[ethoxy(phenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one.
What is the SMILES notation for (4E)-4-[ethoxy(phenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The canonical SMILES for (4E)-4-[ethoxy(phenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one is CCO/C(=C1/C(=O)N(c2ccccc2)N=C1C(F)(F)F)c1ccccc1.
What is the InChIKey of (4E)-4-[ethoxy(phenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The InChIKey is HNTJNZBEGNUGRH-FOCLMDBBSA-N. The full InChI is InChI=1S/C19H15F3N2O2/c1-2-26-16(13-9-5-3-6-10-13)15-17(19(20,21)22)23-24(18(15)25)14-11-7-4-8-12-14/h3-12H,2H2,1H3/b16-15+.
What are the key properties of (4E)-4-[ethoxy(phenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
(4E)-4-[ethoxy(phenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 360.34 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[ethoxy(phenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 101404945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).