1-(oxan-2-yl)-5-pent-1-ynylindazole

C17H20N2O — CID 66793301

IUPAC1-(oxan-2-yl)-5-pent-1-ynylindazole
SMILESCCCC#Cc1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C17H20N2O/c1-2-3-4-7-14-9-10-16-15(12-14)13-18-19(16)17-8-5-6-11-20-17/h9-10,12-13,17H,2-3,5-6,8,11H2,1H3
InChIKeyFMOTUHLOTYGGAM-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.89
Rot. Bonds2

About 1-(oxan-2-yl)-5-pent-1-ynylindazole

1-(oxan-2-yl)-5-pent-1-ynylindazole (PubChem CID 66793301) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-(oxan-2-yl)-5-pent-1-ynylindazole.

Molecular Properties

Compound Name1-(oxan-2-yl)-5-pent-1-ynylindazole
PubChem CID66793301
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name1-(oxan-2-yl)-5-pent-1-ynylindazole
SMILESCCCC#Cc1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C17H20N2O/c1-2-3-4-7-14-9-10-16-15(12-14)13-18-19(16)17-8-5-6-11-20-17/h9-10,12-13,17H,2-3,5-6,8,11H2,1H3
InChIKeyFMOTUHLOTYGGAM-UHFFFAOYSA-N
XLogP3.89
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.89
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 1-(oxan-2-yl)-5-pent-1-ynylindazole?
The IUPAC name of 1-(oxan-2-yl)-5-pent-1-ynylindazole (CID 66793301) is 1-(oxan-2-yl)-5-pent-1-ynylindazole.
What is the SMILES notation for 1-(oxan-2-yl)-5-pent-1-ynylindazole?
The canonical SMILES for 1-(oxan-2-yl)-5-pent-1-ynylindazole is CCCC#Cc1ccc2c(cnn2C2CCCCO2)c1.
What is the InChIKey of 1-(oxan-2-yl)-5-pent-1-ynylindazole?
The InChIKey is FMOTUHLOTYGGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-2-3-4-7-14-9-10-16-15(12-14)13-18-19(16)17-8-5-6-11-20-17/h9-10,12-13,17H,2-3,5-6,8,11H2,1H3.
What are the key properties of 1-(oxan-2-yl)-5-pent-1-ynylindazole?
1-(oxan-2-yl)-5-pent-1-ynylindazole has a molecular weight of 268.36 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)-5-pent-1-ynylindazole is sourced from PubChem (CID 66793301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).