5-methyl-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one

C20H18F3N3O2S — CID 3878956

IUPAC5-methyl-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
SMILESCC1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1=Cc1ccc(N2CCOCC2)s1
InChIInChI=1S/C20H18F3N3O2S/c1-13-17(12-16-5-6-18(29-16)25-7-9-28-10-8-25)19(27)26(24-13)15-4-2-3-14(11-15)20(21,22)23/h2-6,11-12H,7-10H2,1H3
InChIKeyNZNGRCGIRYFJDE-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.41
Rot. Bonds3

About 5-methyl-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one

5-methyl-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one (PubChem CID 3878956) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 5-methyl-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
PubChem CID3878956
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name5-methyl-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
SMILESCC1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1=Cc1ccc(N2CCOCC2)s1
InChIInChI=1S/C20H18F3N3O2S/c1-13-17(12-16-5-6-18(29-16)25-7-9-28-10-8-25)19(27)26(24-13)15-4-2-3-14(11-15)20(21,22)23/h2-6,11-12H,7-10H2,1H3
InChIKeyNZNGRCGIRYFJDE-UHFFFAOYSA-N
XLogP4.41
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(3-chlorophenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one
CID 5172098
(4Z)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
CID 172568029
(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
(4Z)-2-(3-methylphenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
CID 2432201
3-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 50883755
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CID 5441504
(4Z)-5-methyl-4-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-phenylpyrazol-3-one
CID 6488290
4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
CID 1304739
(4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 135567967
5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one
CID 2841349
6-methyl-3-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 14820825

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
The IUPAC name of 5-methyl-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one (CID 3878956) is 5-methyl-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one is CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1=Cc1ccc(N2CCOCC2)s1.
What is the InChIKey of 5-methyl-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
The InChIKey is NZNGRCGIRYFJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-13-17(12-16-5-6-18(29-16)25-7-9-28-10-8-25)19(27)26(24-13)15-4-2-3-14(11-15)20(21,22)23/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 5-methyl-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
5-methyl-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one has a molecular weight of 421.44 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one is sourced from PubChem (CID 3878956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).