5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole

C16H17FN2O — CID 66793261

IUPAC5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole
SMILESFCCC#Cc1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C16H17FN2O/c17-9-3-1-5-13-7-8-15-14(11-13)12-18-19(15)16-6-2-4-10-20-16/h7-8,11-12,16H,2-4,6,9-10H2
InChIKeyTWJKQGJVEALHSD-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.45
Rot. Bonds2

About 5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole

5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole (PubChem CID 66793261) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole
PubChem CID66793261
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole
SMILESFCCC#Cc1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C16H17FN2O/c17-9-3-1-5-13-7-8-15-14(11-13)12-18-19(15)16-6-2-4-10-20-16/h7-8,11-12,16H,2-4,6,9-10H2
InChIKeyTWJKQGJVEALHSD-UHFFFAOYSA-N
XLogP3.45
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.45
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-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole?
The IUPAC name of 5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole (CID 66793261) is 5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole.
What is the SMILES notation for 5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole?
The canonical SMILES for 5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole is FCCC#Cc1ccc2c(cnn2C2CCCCO2)c1.
What is the InChIKey of 5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole?
The InChIKey is TWJKQGJVEALHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c17-9-3-1-5-13-7-8-15-14(11-13)12-18-19(15)16-6-2-4-10-20-16/h7-8,11-12,16H,2-4,6,9-10H2.
What are the key properties of 5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole?
5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole has a molecular weight of 272.32 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorobut-1-ynyl)-1-(oxan-2-yl)indazole is sourced from PubChem (CID 66793261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).