4-cinnamylidene-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one

C20H15F3N2O — CID 1105552

IUPAC4-cinnamylidene-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
SMILESCC1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1=CC=Cc1ccccc1
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
InChIKeyYESRHGAJJNNSLQ-UHFFFAOYSA-N
MW356.35 g/mol
LogP5.07
Rot. Bonds3

About 4-cinnamylidene-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one

4-cinnamylidene-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one (PubChem CID 1105552) has the molecular formula C20H15F3N2O and a molecular weight of 356.35 g/mol. Its IUPAC name is 4-cinnamylidene-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one.

Molecular Properties

Compound Name4-cinnamylidene-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
PubChem CID1105552
Molecular FormulaC20H15F3N2O
Molecular Weight356.35 g/mol
Exact Mass356.11
IUPAC Name4-cinnamylidene-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
SMILESCC1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1=CC=Cc1ccccc1
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
InChIKeyYESRHGAJJNNSLQ-UHFFFAOYSA-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

3H-Pyrazol-3-one, 2,4-dihydro-2,5-diphenyl-
CID 78559
2,4-Dihydro-5-methyl-2-(4-methylphenyl)-3H-pyrazol-3-one
CID 66591
C.I. Solvent Yellow 93
CID 5705091
3-Methyl-1,4-diphenyl-1H-pyrazole-5(4H)-one
CID 11414033
(4E)-5,5'-Dimethyl-2,2'-diphenyl-4,4'-bipyrazole-3,3'(2H,2'H)-dione
CID 2825117
4-Isopropylidene-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 4998861
4-Methyl-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one
CID 890123
4-(4-Dimethylamino-benzylidene)-2-(3-fluoro-phenyl)-5-methyl-2,4-dihydro-pyrazol-3-one
CID 5284927
(4E)-5-methyl-4-(3-methylbenzylidene)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 5947157
N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
CID 139433348
5-benzyl-2-phenyl-4H-pyrazol-3-one
CID 10514826
1-Phenyl-3-methyl-4-benzal-5-pyrazolone
CID 309224

Frequently Asked Questions

What is the IUPAC name of 4-cinnamylidene-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
The IUPAC name of 4-cinnamylidene-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one (CID 1105552) is 4-cinnamylidene-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one.
What is the SMILES notation for 4-cinnamylidene-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
The canonical SMILES for 4-cinnamylidene-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one is CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1=CC=Cc1ccccc1.
What is the InChIKey of 4-cinnamylidene-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
The InChIKey is YESRHGAJJNNSLQ-UHFFFAOYSA-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.
What are the key properties of 4-cinnamylidene-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
4-cinnamylidene-5-methyl-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 4-cinnamylidene-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one is sourced from PubChem (CID 1105552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).