(5E)-5-[(2-fluoro-4-thiophen-2-ylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one

C19H15FN2OS — CID 75363712

IUPAC(5E)-5-[(2-fluoro-4-thiophen-2-ylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
SMILESCn1ncc2c1CC/C(=C\c1ccc(-c3cccs3)cc1F)C2=O
InChIInChI=1S/C19H15FN2OS/c1-22-17-7-6-14(19(23)15(17)11-21-22)9-12-4-5-13(10-16(12)20)18-3-2-8-24-18/h2-5,8-11H,6-7H2,1H3/b14-9+
InChIKeyPUKRXQLEDVNKOZ-NTEUORMPSA-N
MW338.41 g/mol
LogP4.50
Rot. Bonds2

About (5E)-5-[(2-fluoro-4-thiophen-2-ylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one

(5E)-5-[(2-fluoro-4-thiophen-2-ylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one (PubChem CID 75363712) has the molecular formula C19H15FN2OS and a molecular weight of 338.41 g/mol. Its IUPAC name is (5E)-5-[(2-fluoro-4-thiophen-2-ylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-fluoro-4-thiophen-2-ylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
PubChem CID75363712
Molecular FormulaC19H15FN2OS
Molecular Weight338.41 g/mol
Exact Mass338.09
IUPAC Name(5E)-5-[(2-fluoro-4-thiophen-2-ylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
SMILESCn1ncc2c1CC/C(=C\c1ccc(-c3cccs3)cc1F)C2=O
InChIInChI=1S/C19H15FN2OS/c1-22-17-7-6-14(19(23)15(17)11-21-22)9-12-4-5-13(10-16(12)20)18-3-2-8-24-18/h2-5,8-11H,6-7H2,1H3/b14-9+
InChIKeyPUKRXQLEDVNKOZ-NTEUORMPSA-N
XLogP4.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-fluoro-4-thiophen-2-ylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one?
The IUPAC name of (5E)-5-[(2-fluoro-4-thiophen-2-ylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one (CID 75363712) is (5E)-5-[(2-fluoro-4-thiophen-2-ylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one.
What is the SMILES notation for (5E)-5-[(2-fluoro-4-thiophen-2-ylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one?
The canonical SMILES for (5E)-5-[(2-fluoro-4-thiophen-2-ylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one is Cn1ncc2c1CC/C(=C\c1ccc(-c3cccs3)cc1F)C2=O.
What is the InChIKey of (5E)-5-[(2-fluoro-4-thiophen-2-ylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one?
The InChIKey is PUKRXQLEDVNKOZ-NTEUORMPSA-N. The full InChI is InChI=1S/C19H15FN2OS/c1-22-17-7-6-14(19(23)15(17)11-21-22)9-12-4-5-13(10-16(12)20)18-3-2-8-24-18/h2-5,8-11H,6-7H2,1H3/b14-9+.
What are the key properties of (5E)-5-[(2-fluoro-4-thiophen-2-ylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one?
(5E)-5-[(2-fluoro-4-thiophen-2-ylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one has a molecular weight of 338.41 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-fluoro-4-thiophen-2-ylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one is sourced from PubChem (CID 75363712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).