(4E)-5-methyl-4-[(E)-3-phenylprop-2-enylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one

C20H15F3N2O — CID 5441504

IUPAC(4E)-5-methyl-4-[(E)-3-phenylprop-2-enylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
SMILESCC1=NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/C=C/c1ccccc1
InChIInChI=1S/C20H15F3N2O/c1-14-18(12-5-9-15-7-3-2-4-8-15)19(26)25(24-14)17-11-6-10-16(13-17)20(21,22)23/h2-13H,1H3/b9-5+,18-12+
InChIKeyYESRHGAJJNNSLQ-ASQNEQQHSA-N
MW356.35 g/mol
LogP5.07
Rot. Bonds3

About (4E)-5-methyl-4-[(E)-3-phenylprop-2-enylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one

(4E)-5-methyl-4-[(E)-3-phenylprop-2-enylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one (PubChem CID 5441504) has the molecular formula C20H15F3N2O and a molecular weight of 356.35 g/mol. Its IUPAC name is (4E)-5-methyl-4-[(E)-3-phenylprop-2-enylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-4-[(E)-3-phenylprop-2-enylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
PubChem CID5441504
Molecular FormulaC20H15F3N2O
Molecular Weight356.35 g/mol
Exact Mass356.11
IUPAC Name(4E)-5-methyl-4-[(E)-3-phenylprop-2-enylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
SMILESCC1=NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/C=C/c1ccccc1
InChIInChI=1S/C20H15F3N2O/c1-14-18(12-5-9-15-7-3-2-4-8-15)19(26)25(24-14)17-11-6-10-16(13-17)20(21,22)23/h2-13H,1H3/b9-5+,18-12+
InChIKeyYESRHGAJJNNSLQ-ASQNEQQHSA-N
XLogP5.07
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.35
LogP ≤ 55.07
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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Related Compounds

(4E)-5-methyl-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one
CID 6339121
2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid
CID 97465873
(4Z)-5-methyl-4-[[(4R)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 51656159
(4Z)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 39345856
ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate
CID 71833163
4-benzylidene-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 171480666
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393
(4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 135567967
5-methyl-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 3878956
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
carbon dioxide;5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 158507762
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422

Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-4-[(E)-3-phenylprop-2-enylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
The IUPAC name of (4E)-5-methyl-4-[(E)-3-phenylprop-2-enylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one (CID 5441504) is (4E)-5-methyl-4-[(E)-3-phenylprop-2-enylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-4-[(E)-3-phenylprop-2-enylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-4-[(E)-3-phenylprop-2-enylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one is CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/C=C/c1ccccc1.
What is the InChIKey of (4E)-5-methyl-4-[(E)-3-phenylprop-2-enylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
The InChIKey is YESRHGAJJNNSLQ-ASQNEQQHSA-N. The full InChI is InChI=1S/C20H15F3N2O/c1-14-18(12-5-9-15-7-3-2-4-8-15)19(26)25(24-14)17-11-6-10-16(13-17)20(21,22)23/h2-13H,1H3/b9-5+,18-12+.
What are the key properties of (4E)-5-methyl-4-[(E)-3-phenylprop-2-enylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
(4E)-5-methyl-4-[(E)-3-phenylprop-2-enylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one has a molecular weight of 356.35 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-4-[(E)-3-phenylprop-2-enylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one is sourced from PubChem (CID 5441504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).