1-(oxan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-b]pyridine

C13H12F5N3O — CID 172739389

IUPAC1-(oxan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-b]pyridine
SMILESFC(F)(F)C(F)(F)c1cnc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C13H12F5N3O/c14-12(15,13(16,17)18)9-5-8-6-20-21(11(8)19-7-9)10-3-1-2-4-22-10/h5-7,10H,1-4H2
InChIKeyIWRIYCFYQWMTBW-UHFFFAOYSA-N
MW321.25 g/mol
LogP3.78
Rot. Bonds2

About 1-(oxan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-b]pyridine

1-(oxan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-b]pyridine (PubChem CID 172739389) has the molecular formula C13H12F5N3O and a molecular weight of 321.25 g/mol. Its IUPAC name is 1-(oxan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-(oxan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-b]pyridine
PubChem CID172739389
Molecular FormulaC13H12F5N3O
Molecular Weight321.25 g/mol
Exact Mass321.09
IUPAC Name1-(oxan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-b]pyridine
SMILESFC(F)(F)C(F)(F)c1cnc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C13H12F5N3O/c14-12(15,13(16,17)18)9-5-8-6-20-21(11(8)19-7-9)10-3-1-2-4-22-10/h5-7,10H,1-4H2
InChIKeyIWRIYCFYQWMTBW-UHFFFAOYSA-N
XLogP3.78
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine
CID 169212239
5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine
CID 124518406
6-bromo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine
CID 121228962
1-[(2S)-oxan-2-yl]indazole
CID 124562379
7-chloro-1-[(2S)-oxan-2-yl]indazol-5-amine
CID 167157773
5-bromo-7-fluoro-1-[(2R)-oxan-2-yl]indazole
CID 129379553
6-chloro-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-amine
CID 171066775
5-chloro-1-(oxan-2-yl)indazole
CID 138754771
1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 131697629
2-[8-[[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]amino]-1-oxoisoquinolin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 167472852
5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-4-carbonitrile
CID 171465762
3-iodo-5-methyl-1-[(2R)-oxan-2-yl]pyrazolo[3,4-b]pyrazine
CID 125418917

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-b]pyridine?
The IUPAC name of 1-(oxan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-b]pyridine (CID 172739389) is 1-(oxan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 1-(oxan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-b]pyridine?
The canonical SMILES for 1-(oxan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-b]pyridine is FC(F)(F)C(F)(F)c1cnc2c(cnn2C2CCCCO2)c1.
What is the InChIKey of 1-(oxan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-b]pyridine?
The InChIKey is IWRIYCFYQWMTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5N3O/c14-12(15,13(16,17)18)9-5-8-6-20-21(11(8)19-7-9)10-3-1-2-4-22-10/h5-7,10H,1-4H2.
What are the key properties of 1-(oxan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-b]pyridine?
1-(oxan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-b]pyridine has a molecular weight of 321.25 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 172739389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).