ethyl pyridine-2-carboxylate;hydrazine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(5-methyl-1H-pyrazol-3-yl)pyridine;propan-2-one;hydrate

C29H38IrN9O4- — CID 159106692

IUPACethyl pyridine-2-carboxylate;hydrazine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(5-methyl-1H-pyrazol-3-yl)pyridine;propan-2-one;hydrate
SMILESCC(C)=O.CCOC(=O)c1ccccn1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)n[nH]1.NN.O.[Ir]
InChIInChI=1S/C9H9N3.C9H8N3.C8H9NO2.C3H6O.Ir.H4N2.H2O/c2*1-7-6-9(12-11-7)8-4-2-3-5-10-8;1-2-11-8(10)7-5-3-4-6-9-7;1-3(2)4;;1-2;/h2-6H,1H3,(H,11,12);2-6H,1H3;3-6H,2H2,1H3;1-2H3;;1-2H2;1H2/q;-1;;;;;
InChIKeyXKEQZRAOLIHZDT-UHFFFAOYSA-N
MW768.90 g/mol
LogP3.03
Rot. Bonds4

About ethyl pyridine-2-carboxylate;hydrazine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(5-methyl-1H-pyrazol-3-yl)pyridine;propan-2-one;hydrate

ethyl pyridine-2-carboxylate;hydrazine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(5-methyl-1H-pyrazol-3-yl)pyridine;propan-2-one;hydrate (PubChem CID 159106692) has the molecular formula C29H38IrN9O4- and a molecular weight of 768.90 g/mol. Its IUPAC name is ethyl pyridine-2-carboxylate;hydrazine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(5-methyl-1H-pyrazol-3-yl)pyridine;propan-2-one;hydrate.

Molecular Properties

Compound Nameethyl pyridine-2-carboxylate;hydrazine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(5-methyl-1H-pyrazol-3-yl)pyridine;propan-2-one;hydrate
PubChem CID159106692
Molecular FormulaC29H38IrN9O4-
Molecular Weight768.90 g/mol
Exact Mass769.27
IUPAC Nameethyl pyridine-2-carboxylate;hydrazine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(5-methyl-1H-pyrazol-3-yl)pyridine;propan-2-one;hydrate
SMILESCC(C)=O.CCOC(=O)c1ccccn1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)n[nH]1.NN.O.[Ir]
InChIInChI=1S/C9H9N3.C9H8N3.C8H9NO2.C3H6O.Ir.H4N2.H2O/c2*1-7-6-9(12-11-7)8-4-2-3-5-10-8;1-2-11-8(10)7-5-3-4-6-9-7;1-3(2)4;;1-2;/h2-6H,1H3,(H,11,12);2-6H,1H3;3-6H,2H2,1H3;1-2H3;;1-2H2;1H2/q;-1;;;;;
InChIKeyXKEQZRAOLIHZDT-UHFFFAOYSA-N
XLogP3.03
TPSA221.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500768.90
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl pyridine-2-carboxylate;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione
CID 157273961
ethyl pyridine-2-carboxylate;hydrazine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(5-methyl-1H-pyrazol-3-yl)pyridine;1,1,1-trifluoropropan-2-one;hydrate
CID 160738382
oxidanium;2,6-dipyridin-2-ylpyridine;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;ruthenium(2+);diperchlorate
CID 168338565
CID 157309453
CID 157309453
5-bromo-2-(5-methyl-1H-pyrazol-3-yl)pyridine;1-(5-bromo-2-pyridinyl)butane-1,3-dione;diazene;methyl 5-bromopyridine-2-carboxylate;molecular hydrogen;hydrate
CID 158534989
2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;4,4-dimethyl-1-pyridin-2-ylpentane-1,3-dione;methyl pyridine-2-carboxylate
CID 159204737
Ethyl 6-[1-[bis[3-(6-ethoxycarbonyl-2-pyridinyl)pyrazol-1-yl]methyl]pyrazol-3-yl]pyridine-2-carboxylate
CID 12091941

Frequently Asked Questions

What is the IUPAC name of ethyl pyridine-2-carboxylate;hydrazine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(5-methyl-1H-pyrazol-3-yl)pyridine;propan-2-one;hydrate?
The IUPAC name of ethyl pyridine-2-carboxylate;hydrazine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(5-methyl-1H-pyrazol-3-yl)pyridine;propan-2-one;hydrate (CID 159106692) is ethyl pyridine-2-carboxylate;hydrazine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(5-methyl-1H-pyrazol-3-yl)pyridine;propan-2-one;hydrate.
What is the SMILES notation for ethyl pyridine-2-carboxylate;hydrazine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(5-methyl-1H-pyrazol-3-yl)pyridine;propan-2-one;hydrate?
The canonical SMILES for ethyl pyridine-2-carboxylate;hydrazine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(5-methyl-1H-pyrazol-3-yl)pyridine;propan-2-one;hydrate is CC(C)=O.CCOC(=O)c1ccccn1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)n[nH]1.NN.O.[Ir].
What is the InChIKey of ethyl pyridine-2-carboxylate;hydrazine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(5-methyl-1H-pyrazol-3-yl)pyridine;propan-2-one;hydrate?
The InChIKey is XKEQZRAOLIHZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3.C9H8N3.C8H9NO2.C3H6O.Ir.H4N2.H2O/c2*1-7-6-9(12-11-7)8-4-2-3-5-10-8;1-2-11-8(10)7-5-3-4-6-9-7;1-3(2)4;;1-2;/h2-6H,1H3,(H,11,12);2-6H,1H3;3-6H,2H2,1H3;1-2H3;;1-2H2;1H2/q;-1;;;;;.
What are the key properties of ethyl pyridine-2-carboxylate;hydrazine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(5-methyl-1H-pyrazol-3-yl)pyridine;propan-2-one;hydrate?
ethyl pyridine-2-carboxylate;hydrazine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(5-methyl-1H-pyrazol-3-yl)pyridine;propan-2-one;hydrate has a molecular weight of 768.90 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl pyridine-2-carboxylate;hydrazine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(5-methyl-1H-pyrazol-3-yl)pyridine;propan-2-one;hydrate is sourced from PubChem (CID 159106692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).