2-(5-ethyl-1H-pyrazol-3-yl)pyridine;palladium;prop-1-ene;tetrafluoroborate

C13H17BF4N3Pd- — CID 134991737

IUPAC2-(5-ethyl-1H-pyrazol-3-yl)pyridine;palladium;prop-1-ene;tetrafluoroborate
SMILESC=CC.CCc1cc(-c2ccccn2)n[nH]1.F[B-](F)(F)F.[Pd]
InChIInChI=1S/C10H11N3.C3H6.BF4.Pd/c1-2-8-7-10(13-12-8)9-5-3-4-6-11-9;1-3-2;2-1(3,4)5;/h3-7H,2H2,1H3,(H,12,13);3H,1H2,2H3;;/q;;-1;
InChIKeyHVIPXXLPMHKTEA-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.52
Rot. Bonds2

About 2-(5-ethyl-1H-pyrazol-3-yl)pyridine;palladium;prop-1-ene;tetrafluoroborate

2-(5-ethyl-1H-pyrazol-3-yl)pyridine;palladium;prop-1-ene;tetrafluoroborate (PubChem CID 134991737) has the molecular formula C13H17BF4N3Pd- and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-(5-ethyl-1H-pyrazol-3-yl)pyridine;palladium;prop-1-ene;tetrafluoroborate.

Molecular Properties

Compound Name2-(5-ethyl-1H-pyrazol-3-yl)pyridine;palladium;prop-1-ene;tetrafluoroborate
PubChem CID134991737
Molecular FormulaC13H17BF4N3Pd-
Molecular Weight408.52 g/mol
Exact Mass408.05
IUPAC Name2-(5-ethyl-1H-pyrazol-3-yl)pyridine;palladium;prop-1-ene;tetrafluoroborate
SMILESC=CC.CCc1cc(-c2ccccn2)n[nH]1.F[B-](F)(F)F.[Pd]
InChIInChI=1S/C10H11N3.C3H6.BF4.Pd/c1-2-8-7-10(13-12-8)9-5-3-4-6-11-9;1-3-2;2-1(3,4)5;/h3-7H,2H2,1H3,(H,12,13);3H,1H2,2H3;;/q;;-1;
InChIKeyHVIPXXLPMHKTEA-UHFFFAOYSA-N
XLogP4.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-1H-pyrazol-3-yl)pyridine;palladium;prop-1-ene;tetrafluoroborate?
The IUPAC name of 2-(5-ethyl-1H-pyrazol-3-yl)pyridine;palladium;prop-1-ene;tetrafluoroborate (CID 134991737) is 2-(5-ethyl-1H-pyrazol-3-yl)pyridine;palladium;prop-1-ene;tetrafluoroborate.
What is the SMILES notation for 2-(5-ethyl-1H-pyrazol-3-yl)pyridine;palladium;prop-1-ene;tetrafluoroborate?
The canonical SMILES for 2-(5-ethyl-1H-pyrazol-3-yl)pyridine;palladium;prop-1-ene;tetrafluoroborate is C=CC.CCc1cc(-c2ccccn2)n[nH]1.F[B-](F)(F)F.[Pd].
What is the InChIKey of 2-(5-ethyl-1H-pyrazol-3-yl)pyridine;palladium;prop-1-ene;tetrafluoroborate?
The InChIKey is HVIPXXLPMHKTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3.C3H6.BF4.Pd/c1-2-8-7-10(13-12-8)9-5-3-4-6-11-9;1-3-2;2-1(3,4)5;/h3-7H,2H2,1H3,(H,12,13);3H,1H2,2H3;;/q;;-1;.
What are the key properties of 2-(5-ethyl-1H-pyrazol-3-yl)pyridine;palladium;prop-1-ene;tetrafluoroborate?
2-(5-ethyl-1H-pyrazol-3-yl)pyridine;palladium;prop-1-ene;tetrafluoroborate has a molecular weight of 408.52 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-1H-pyrazol-3-yl)pyridine;palladium;prop-1-ene;tetrafluoroborate is sourced from PubChem (CID 134991737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).