4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-(trifluoromethyl)pyrazol-3-one

C20H20F3N3O — CID 90445346

IUPAC4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-(trifluoromethyl)pyrazol-3-one
SMILESCCN1N=C(C(F)(F)F)C(=Cc2cc(C)n(-c3ccc(C)cc3)c2C)C1=O
InChIInChI=1S/C20H20F3N3O/c1-5-25-19(27)17(18(24-25)20(21,22)23)11-15-10-13(3)26(14(15)4)16-8-6-12(2)7-9-16/h6-11H,5H2,1-4H3
InChIKeyYLZGGQCPXGBCFF-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.57
Rot. Bonds3

About 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-(trifluoromethyl)pyrazol-3-one

4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 90445346) has the molecular formula C20H20F3N3O and a molecular weight of 375.39 g/mol. Its IUPAC name is 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

Compound Name4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-(trifluoromethyl)pyrazol-3-one
PubChem CID90445346
Molecular FormulaC20H20F3N3O
Molecular Weight375.39 g/mol
Exact Mass375.16
IUPAC Name4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-(trifluoromethyl)pyrazol-3-one
SMILESCCN1N=C(C(F)(F)F)C(=Cc2cc(C)n(-c3ccc(C)cc3)c2C)C1=O
InChIInChI=1S/C20H20F3N3O/c1-5-25-19(27)17(18(24-25)20(21,22)23)11-15-10-13(3)26(14(15)4)16-8-6-12(2)7-9-16/h6-11H,5H2,1-4H3
InChIKeyYLZGGQCPXGBCFF-UHFFFAOYSA-N
XLogP4.57
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.57
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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-(trifluoromethyl)pyrazol-3-one?
The IUPAC name of 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-(trifluoromethyl)pyrazol-3-one (CID 90445346) is 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-(trifluoromethyl)pyrazol-3-one.
What is the SMILES notation for 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-(trifluoromethyl)pyrazol-3-one?
The canonical SMILES for 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-(trifluoromethyl)pyrazol-3-one is CCN1N=C(C(F)(F)F)C(=Cc2cc(C)n(-c3ccc(C)cc3)c2C)C1=O.
What is the InChIKey of 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-(trifluoromethyl)pyrazol-3-one?
The InChIKey is YLZGGQCPXGBCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O/c1-5-25-19(27)17(18(24-25)20(21,22)23)11-15-10-13(3)26(14(15)4)16-8-6-12(2)7-9-16/h6-11H,5H2,1-4H3.
What are the key properties of 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-(trifluoromethyl)pyrazol-3-one?
4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 375.39 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-ethyl-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 90445346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).