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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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).