4-tert-butyl-2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;iridium

C13H13F3IrN3- — CID 58814009

IUPAC4-tert-butyl-2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;iridium
SMILESCC(C)(C)c1ccnc(-n2[c-]cc(C(F)(F)F)n2)c1.[Ir]
InChIInChI=1S/C13H13F3N3.Ir/c1-12(2,3)9-4-6-17-11(8-9)19-7-5-10(18-19)13(14,15)16;/h4-6,8H,1-3H3;/q-1;
InChIKeyGHACEUUJQGRCQD-UHFFFAOYSA-N
MW460.48 g/mol
LogP3.38
Rot. Bonds1

About 4-tert-butyl-2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;iridium

4-tert-butyl-2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;iridium (PubChem CID 58814009) has the molecular formula C13H13F3IrN3- and a molecular weight of 460.48 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;iridium.

Molecular Properties

Compound Name4-tert-butyl-2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;iridium
PubChem CID58814009
Molecular FormulaC13H13F3IrN3-
Molecular Weight460.48 g/mol
Exact Mass461.07
IUPAC Name4-tert-butyl-2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;iridium
SMILESCC(C)(C)c1ccnc(-n2[c-]cc(C(F)(F)F)n2)c1.[Ir]
InChIInChI=1S/C13H13F3N3.Ir/c1-12(2,3)9-4-6-17-11(8-9)19-7-5-10(18-19)13(14,15)16;/h4-6,8H,1-3H3;/q-1;
InChIKeyGHACEUUJQGRCQD-UHFFFAOYSA-N
XLogP3.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine
CID 58814008
4-tert-butyl-2-[2-[4-tert-butyl-6-(3-methyl-5H-pyrazol-5-id-1-yl)-2-pyridinyl]propan-2-yl]-6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;platinum(2+)
CID 58444843
4-tert-butyl-N-[4-tert-butyl-6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]-N-(3,5-ditert-butylphenyl)-6-(3-methyl-5H-pyrazol-5-id-1-yl)pyridin-2-amine;platinum(2+)
CID 58444863
2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;iridium
CID 58814056
9-(4-tert-butyl-2-pyridinyl)carbazole
CID 141429222
2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)-6-[2-[6-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyrazin-2-yl]propan-2-yl]pyrazine;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)-4-[2-[4-(3-tert-butyl-5H-pyrazol-5-id-1-yl)-1,3,5-triazin-2-yl]propan-2-yl]-1,3,5-triazine;2-(3-methyl-5H-pyrazol-5-id-1-yl)-6-[2-[6-(3-methyl-5H-pyrazol-5-id-1-yl)pyrazin-2-yl]propan-2-yl]pyrazine;tetrakis(platinum(2+));2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-4-[2-[2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyrimidin-4-yl]propan-2-yl]pyrimidine
CID 158767317
tris(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt
CID 157199810
2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-6-[2-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]propan-2-yl]pyridine;platinum(2+)
CID 59645826
2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)-6-[2-[6-(3-tert-butyl-5H-pyrazol-5-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;palladium(2+)
CID 54687240
1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,5-dione
CID 76900169
4-[4-(trifluoromethyl)-2-pyridinyl]thiomorpholine
CID 121020750
4-tert-butylpyridin-2-amine;ethane
CID 153372117

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;iridium?
The IUPAC name of 4-tert-butyl-2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;iridium (CID 58814009) is 4-tert-butyl-2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;iridium.
What is the SMILES notation for 4-tert-butyl-2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;iridium?
The canonical SMILES for 4-tert-butyl-2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;iridium is CC(C)(C)c1ccnc(-n2[c-]cc(C(F)(F)F)n2)c1.[Ir].
What is the InChIKey of 4-tert-butyl-2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;iridium?
The InChIKey is GHACEUUJQGRCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N3.Ir/c1-12(2,3)9-4-6-17-11(8-9)19-7-5-10(18-19)13(14,15)16;/h4-6,8H,1-3H3;/q-1;.
What are the key properties of 4-tert-butyl-2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;iridium?
4-tert-butyl-2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;iridium has a molecular weight of 460.48 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine;iridium is sourced from PubChem (CID 58814009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).