1-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone

C12H9F6N3O — CID 170093003

IUPAC1-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone
SMILESCC(=O)c1nn(CCC(F)(F)C(F)(F)F)c2ncc(F)cc12
InChIInChI=1S/C12H9F6N3O/c1-6(22)9-8-4-7(13)5-19-10(8)21(20-9)3-2-11(14,15)12(16,17)18/h4-5H,2-3H2,1H3
InChIKeyAVADMUNVDMETNP-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.36
Rot. Bonds4

About 1-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone

1-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone (PubChem CID 170093003) has the molecular formula C12H9F6N3O and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone
PubChem CID170093003
Molecular FormulaC12H9F6N3O
Molecular Weight325.21 g/mol
Exact Mass325.06
IUPAC Name1-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone
SMILESCC(=O)c1nn(CCC(F)(F)C(F)(F)F)c2ncc(F)cc12
InChIInChI=1S/C12H9F6N3O/c1-6(22)9-8-4-7(13)5-19-10(8)21(20-9)3-2-11(14,15)12(16,17)18/h4-5H,2-3H2,1H3
InChIKeyAVADMUNVDMETNP-UHFFFAOYSA-N
XLogP3.36
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone?
The IUPAC name of 1-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone (CID 170093003) is 1-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone.
What is the SMILES notation for 1-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone?
The canonical SMILES for 1-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone is CC(=O)c1nn(CCC(F)(F)C(F)(F)F)c2ncc(F)cc12.
What is the InChIKey of 1-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone?
The InChIKey is AVADMUNVDMETNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6N3O/c1-6(22)9-8-4-7(13)5-19-10(8)21(20-9)3-2-11(14,15)12(16,17)18/h4-5H,2-3H2,1H3.
What are the key properties of 1-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone?
1-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone has a molecular weight of 325.21 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone is sourced from PubChem (CID 170093003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).