2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C17H22IrN3O2- — CID 58814037

IUPAC2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CC(C)(C)c1c[c-]n(-c2ccccn2)n1.[Ir]
InChIInChI=1S/C12H14N3.C5H8O2.Ir/c1-12(2,3)10-7-9-15(14-10)11-6-4-5-8-13-11;1-4(6)3-5(2)7;/h4-8H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyLHHFEQIKULDRIX-LWFKIUJUSA-N
MW492.60 g/mol
LogP3.40
Rot. Bonds2

About 2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 58814037) has the molecular formula C17H22IrN3O2- and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID58814037
Molecular FormulaC17H22IrN3O2-
Molecular Weight492.60 g/mol
Exact Mass493.13
IUPAC Name2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CC(C)(C)c1c[c-]n(-c2ccccn2)n1.[Ir]
InChIInChI=1S/C12H14N3.C5H8O2.Ir/c1-12(2,3)10-7-9-15(14-10)11-6-4-5-8-13-11;1-4(6)3-5(2)7;/h4-8H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyLHHFEQIKULDRIX-LWFKIUJUSA-N
XLogP3.40
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 58814037) is 2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CC(C)(C)c1c[c-]n(-c2ccccn2)n1.[Ir].
What is the InChIKey of 2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is LHHFEQIKULDRIX-LWFKIUJUSA-N. The full InChI is InChI=1S/C12H14N3.C5H8O2.Ir/c1-12(2,3)10-7-9-15(14-10)11-6-4-5-8-13-11;1-4(6)3-5(2)7;/h4-8H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 492.60 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 58814037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).