5-(3-fluoro-1-oxido-5-pyridin-2-yloxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridine

C19H11F6N5O2 — CID 175756829

IUPAC5-(3-fluoro-1-oxido-5-pyridin-2-yloxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridine
SMILES[O-][n+]1cc(Oc2ccccn2)cc(F)c1-c1cc2cnn(CC(F)(F)C(F)(F)F)c2cn1
InChIInChI=1S/C19H11F6N5O2/c20-13-6-12(32-16-3-1-2-4-26-16)9-30(31)17(13)14-5-11-7-28-29(15(11)8-27-14)10-18(21,22)19(23,24)25/h1-9H,10H2
InChIKeyQUVXNAAJWDNWML-UHFFFAOYSA-N
MW455.32 g/mol
LogP4.26
Rot. Bonds5

About 5-(3-fluoro-1-oxido-5-pyridin-2-yloxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridine

5-(3-fluoro-1-oxido-5-pyridin-2-yloxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridine (PubChem CID 175756829) has the molecular formula C19H11F6N5O2 and a molecular weight of 455.32 g/mol. Its IUPAC name is 5-(3-fluoro-1-oxido-5-pyridin-2-yloxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-(3-fluoro-1-oxido-5-pyridin-2-yloxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridine
PubChem CID175756829
Molecular FormulaC19H11F6N5O2
Molecular Weight455.32 g/mol
Exact Mass455.08
IUPAC Name5-(3-fluoro-1-oxido-5-pyridin-2-yloxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridine
SMILES[O-][n+]1cc(Oc2ccccn2)cc(F)c1-c1cc2cnn(CC(F)(F)C(F)(F)F)c2cn1
InChIInChI=1S/C19H11F6N5O2/c20-13-6-12(32-16-3-1-2-4-26-16)9-30(31)17(13)14-5-11-7-28-29(15(11)8-27-14)10-18(21,22)19(23,24)25/h1-9H,10H2
InChIKeyQUVXNAAJWDNWML-UHFFFAOYSA-N
XLogP4.26
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]quinoline
CID 169121824
CID 163909256
CID 163909256
1-[5-fluoro-1-oxido-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridin-5-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile
CID 175756831
5-(5-ethylsulfanyl-1-oxido-3-pyridin-2-yloxy-2H-pyridin-6-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine
CID 155690528
5-ethylsulfonyl-N-methyl-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]pyridin-2-amine
CID 155102337
2-[3,5-bis(trifluoromethyl)phenoxy]pyridine
CID 90899440
3-fluoro-4-(4-pyridin-2-yloxyphenyl)pyridine
CID 166359932
2-(1-methylpyrazol-4-yl)oxypyridine
CID 117233488
3-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-6-(2,2,3,3,3-pentafluoropropoxy)pyridazine
CID 142364361
3-[3-(3-pyridin-2-yloxyphenoxy)phenyl]isoquinoline
CID 159467919
ethylimino-[2-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-1-methylbenzimidazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane
CID 166038805
1-N,1-N-dimethyl-4-[C-methyl-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbonimidoyl]benzene-1,3-diamine
CID 162753268

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-1-oxido-5-pyridin-2-yloxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridine?
The IUPAC name of 5-(3-fluoro-1-oxido-5-pyridin-2-yloxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridine (CID 175756829) is 5-(3-fluoro-1-oxido-5-pyridin-2-yloxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 5-(3-fluoro-1-oxido-5-pyridin-2-yloxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridine?
The canonical SMILES for 5-(3-fluoro-1-oxido-5-pyridin-2-yloxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridine is [O-][n+]1cc(Oc2ccccn2)cc(F)c1-c1cc2cnn(CC(F)(F)C(F)(F)F)c2cn1.
What is the InChIKey of 5-(3-fluoro-1-oxido-5-pyridin-2-yloxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridine?
The InChIKey is QUVXNAAJWDNWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6N5O2/c20-13-6-12(32-16-3-1-2-4-26-16)9-30(31)17(13)14-5-11-7-28-29(15(11)8-27-14)10-18(21,22)19(23,24)25/h1-9H,10H2.
What are the key properties of 5-(3-fluoro-1-oxido-5-pyridin-2-yloxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridine?
5-(3-fluoro-1-oxido-5-pyridin-2-yloxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridine has a molecular weight of 455.32 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-1-oxido-5-pyridin-2-yloxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 175756829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).