5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole

C18H19FN2O — CID 66793387

IUPAC5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole
SMILESFc1nn(C2CCCCO2)c2ccc(C#CC3CCC3)cc12
InChIInChI=1S/C18H19FN2O/c19-18-15-12-14(8-7-13-4-3-5-13)9-10-16(15)21(20-18)17-6-1-2-11-22-17/h9-10,12-13,17H,1-6,11H2
InChIKeyOMMCXFAXAPVZLK-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.03
Rot. Bonds1

About 5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole

5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole (PubChem CID 66793387) has the molecular formula C18H19FN2O and a molecular weight of 298.36 g/mol. Its IUPAC name is 5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole
PubChem CID66793387
Molecular FormulaC18H19FN2O
Molecular Weight298.36 g/mol
Exact Mass298.15
IUPAC Name5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole
SMILESFc1nn(C2CCCCO2)c2ccc(C#CC3CCC3)cc12
InChIInChI=1S/C18H19FN2O/c19-18-15-12-14(8-7-13-4-3-5-13)9-10-16(15)21(20-18)17-6-1-2-11-22-17/h9-10,12-13,17H,1-6,11H2
InChIKeyOMMCXFAXAPVZLK-UHFFFAOYSA-N
XLogP4.03
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole?
The IUPAC name of 5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole (CID 66793387) is 5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole.
What is the SMILES notation for 5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole?
The canonical SMILES for 5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole is Fc1nn(C2CCCCO2)c2ccc(C#CC3CCC3)cc12.
What is the InChIKey of 5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole?
The InChIKey is OMMCXFAXAPVZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O/c19-18-15-12-14(8-7-13-4-3-5-13)9-10-16(15)21(20-18)17-6-1-2-11-22-17/h9-10,12-13,17H,1-6,11H2.
What are the key properties of 5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole?
5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole has a molecular weight of 298.36 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole is sourced from PubChem (CID 66793387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).