iridium;6-[1-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]ethyl]pyridine-2-carboxylic acid

C17H12IrN5O2- — CID 91866860

IUPACiridium;6-[1-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]ethyl]pyridine-2-carboxylic acid
SMILES[C-]#[N+]c1c[c-]n(-c2cccc(C(C)c3cccc(C(=O)O)n3)n2)n1.[Ir]
InChIInChI=1S/C17H12N5O2.Ir/c1-11(12-5-3-7-14(19-12)17(23)24)13-6-4-8-16(20-13)22-10-9-15(18-2)21-22;/h3-9,11H,1H3,(H,23,24);/q-1;
InChIKeyIIBFTXQATFPWSO-UHFFFAOYSA-N
MW510.53 g/mol
LogP2.86
Rot. Bonds4

About iridium;6-[1-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]ethyl]pyridine-2-carboxylic acid

iridium;6-[1-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]ethyl]pyridine-2-carboxylic acid (PubChem CID 91866860) has the molecular formula C17H12IrN5O2- and a molecular weight of 510.53 g/mol. Its IUPAC name is iridium;6-[1-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]ethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;6-[1-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]ethyl]pyridine-2-carboxylic acid
PubChem CID91866860
Molecular FormulaC17H12IrN5O2-
Molecular Weight510.53 g/mol
Exact Mass511.06
IUPAC Nameiridium;6-[1-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]ethyl]pyridine-2-carboxylic acid
SMILES[C-]#[N+]c1c[c-]n(-c2cccc(C(C)c3cccc(C(=O)O)n3)n2)n1.[Ir]
InChIInChI=1S/C17H12N5O2.Ir/c1-11(12-5-3-7-14(19-12)17(23)24)13-6-4-8-16(20-13)22-10-9-15(18-2)21-22;/h3-9,11H,1H3,(H,23,24);/q-1;
InChIKeyIIBFTXQATFPWSO-UHFFFAOYSA-N
XLogP2.86
TPSA85.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze iridium;6-[1-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]ethyl]pyridine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[1-[6-(N-methylanilino)-2-pyridinyl]ethyl]pyridine-2-carboxylic acid
CID 58106976
6-(4-propan-2-ylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 103496539
6-[hydroxy(methoxy)methyl]pyridine-2-carboxylic acid
CID 146294484
6-(3-tert-butyl-5H-pyrazol-5-id-1-yl)-N-[6-(3-tert-butyl-5H-pyrazol-5-id-1-yl)-2-pyridinyl]-N-phenylpyridin-2-amine;[6-(3-tert-butyl-5H-pyrazol-5-id-1-yl)-2-pyridinyl]-[2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyrimidin-4-yl]methanone;1-[6-[cyano-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]methyl]-2-pyridinyl]-5H-pyrazol-5-ide-3-carbonitrile;tetrakis(palladium(2+));2-(3H-pyrazol-3-id-2-yl)-6-[[6-(3H-pyrazol-3-id-2-yl)-2-pyridinyl]methyl]pyridine
CID 158039849
6-(4-propan-2-ylpyrazol-1-yl)pyridine-2-carboxylic acid
CID 84694538
ethane;6-propan-2-ylpyridine-2-carboxylic acid;(6-propan-2-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 178152440
6-(3-oxo-4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylic acid
CID 122057509
CID 91986542
CID 91986542
6-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 122054672
5-isocyano-6-propan-2-ylsulfanylpyridine-2-carboxylic acid
CID 58137630
6-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 122052880
bis(6-propan-2-yl-2-pyridinyl)methanone
CID 150446878

Frequently Asked Questions

What is the IUPAC name of iridium;6-[1-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]ethyl]pyridine-2-carboxylic acid?
The IUPAC name of iridium;6-[1-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]ethyl]pyridine-2-carboxylic acid (CID 91866860) is iridium;6-[1-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]ethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for iridium;6-[1-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]ethyl]pyridine-2-carboxylic acid?
The canonical SMILES for iridium;6-[1-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]ethyl]pyridine-2-carboxylic acid is [C-]#[N+]c1c[c-]n(-c2cccc(C(C)c3cccc(C(=O)O)n3)n2)n1.[Ir].
What is the InChIKey of iridium;6-[1-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]ethyl]pyridine-2-carboxylic acid?
The InChIKey is IIBFTXQATFPWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N5O2.Ir/c1-11(12-5-3-7-14(19-12)17(23)24)13-6-4-8-16(20-13)22-10-9-15(18-2)21-22;/h3-9,11H,1H3,(H,23,24);/q-1;.
What are the key properties of iridium;6-[1-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]ethyl]pyridine-2-carboxylic acid?
iridium;6-[1-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]ethyl]pyridine-2-carboxylic acid has a molecular weight of 510.53 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;6-[1-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]ethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 91866860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).