2-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C29H21F6N8Ru+ — CID 58510488

IUPAC2-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESC[n+]1cc(C(F)(F)F)c(-c2ccccn2)[n-]1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ru+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8F3N3.C10H8N2.C9H5F3N3.Ru/c1-16-6-7(10(11,12)13)9(15-16)8-4-2-3-5-14-8;1-3-7-11-9(5-1)10-6-2-4-8-12-10;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-6H,1H3;1-8H;1-5H;/q;;-1;+2
InChIKeyWDKYFPUVCOPWDB-UHFFFAOYSA-N
MW696.60 g/mol
LogP5.81
Rot. Bonds3

About 2-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

2-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 58510488) has the molecular formula C29H21F6N8Ru+ and a molecular weight of 696.60 g/mol. Its IUPAC name is 2-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Name2-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID58510488
Molecular FormulaC29H21F6N8Ru+
Molecular Weight696.60 g/mol
Exact Mass697.08
IUPAC Name2-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESC[n+]1cc(C(F)(F)F)c(-c2ccccn2)[n-]1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ru+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8F3N3.C10H8N2.C9H5F3N3.Ru/c1-16-6-7(10(11,12)13)9(15-16)8-4-2-3-5-14-8;1-3-7-11-9(5-1)10-6-2-4-8-12-10;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-6H,1H3;1-8H;1-5H;/q;;-1;+2
InChIKeyWDKYFPUVCOPWDB-UHFFFAOYSA-N
XLogP5.81
TPSA96.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.60
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of 2-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 58510488) is 2-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for 2-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for 2-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is C[n+]1cc(C(F)(F)F)c(-c2ccccn2)[n-]1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ru+2].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of 2-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is WDKYFPUVCOPWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3.C10H8N2.C9H5F3N3.Ru/c1-16-6-7(10(11,12)13)9(15-16)8-4-2-3-5-14-8;1-3-7-11-9(5-1)10-6-2-4-8-12-10;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-6H,1H3;1-8H;1-5H;/q;;-1;+2.
What are the key properties of 2-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
2-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 696.60 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 58510488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).