5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole

C16H17FN2O — CID 66793285

IUPAC5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole
SMILESCCC#Cc1ccc2c(c1)c(F)nn2C1CCCCO1
InChIInChI=1S/C16H17FN2O/c1-2-3-6-12-8-9-14-13(11-12)16(17)18-19(14)15-7-4-5-10-20-15/h8-9,11,15H,2,4-5,7,10H2,1H3
InChIKeyDXKPDFBDZUNGNX-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.64
Rot. Bonds1

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

5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole (PubChem CID 66793285) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole
PubChem CID66793285
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole
SMILESCCC#Cc1ccc2c(c1)c(F)nn2C1CCCCO1
InChIInChI=1S/C16H17FN2O/c1-2-3-6-12-8-9-14-13(11-12)16(17)18-19(14)15-7-4-5-10-20-15/h8-9,11,15H,2,4-5,7,10H2,1H3
InChIKeyDXKPDFBDZUNGNX-UHFFFAOYSA-N
XLogP3.64
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole?
The IUPAC name of 5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole (CID 66793285) is 5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole.
What is the SMILES notation for 5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole?
The canonical SMILES for 5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole is CCC#Cc1ccc2c(c1)c(F)nn2C1CCCCO1.
What is the InChIKey of 5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole?
The InChIKey is DXKPDFBDZUNGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-2-3-6-12-8-9-14-13(11-12)16(17)18-19(14)15-7-4-5-10-20-15/h8-9,11,15H,2,4-5,7,10H2,1H3.
What are the key properties of 5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole?
5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole has a molecular weight of 272.32 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole is sourced from PubChem (CID 66793285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).