iridium;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine

C15H10F3IrN4O2- — CID 58814028

IUPACiridium;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine
SMILESFC(F)(F)c1c[c-]n(-c2ccccn2)n1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C9H5F3N3.C6H5NO2.Ir/c10-9(11,12)7-4-6-15(14-7)8-3-1-2-5-13-8;8-6(9)5-3-1-2-4-7-5;/h1-5H;1-4H,(H,8,9);/q-1;;
InChIKeySWMCVHOHQCHUHM-UHFFFAOYSA-N
MW527.48 g/mol
LogP2.86
Rot. Bonds2

About iridium;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine

iridium;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine (PubChem CID 58814028) has the molecular formula C15H10F3IrN4O2- and a molecular weight of 527.48 g/mol. Its IUPAC name is iridium;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine.

Molecular Properties

Compound Nameiridium;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine
PubChem CID58814028
Molecular FormulaC15H10F3IrN4O2-
Molecular Weight527.48 g/mol
Exact Mass528.04
IUPAC Nameiridium;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine
SMILESFC(F)(F)c1c[c-]n(-c2ccccn2)n1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C9H5F3N3.C6H5NO2.Ir/c10-9(11,12)7-4-6-15(14-7)8-3-1-2-5-13-8;8-6(9)5-3-1-2-4-7-5;/h1-5H;1-4H,(H,8,9);/q-1;;
InChIKeySWMCVHOHQCHUHM-UHFFFAOYSA-N
XLogP2.86
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(1H-pyrazol-1-yl)pyridine-2-carboxylic acid
CID 54594501
6-(1H-pyrrol-1-yl)pyridine-2-carboxylic acid
CID 63650619
Iridium;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807262
Iridium;pyridine-2-carboxylic acid;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
CID 23568186
Iridium;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 23568188
Iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-4,5,6,7-tetrahydrobenzotriazole
CID 57609785
2-[2,4-Difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-carboxylic acid
CID 57935308
3-(1,1-Difluoropropyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426401
4-Cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426414
3-(1,1-Difluoro-2-methylpropyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426432
Iridium;4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole;pyridine-2-carboxylic acid
CID 58426433
3-(1,1-Difluoropentyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426445

Frequently Asked Questions

What is the IUPAC name of iridium;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine?
The IUPAC name of iridium;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine (CID 58814028) is iridium;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine.
What is the SMILES notation for iridium;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine?
The canonical SMILES for iridium;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine is FC(F)(F)c1c[c-]n(-c2ccccn2)n1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of iridium;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine?
The InChIKey is SWMCVHOHQCHUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N3.C6H5NO2.Ir/c10-9(11,12)7-4-6-15(14-7)8-3-1-2-5-13-8;8-6(9)5-3-1-2-4-7-5;/h1-5H;1-4H,(H,8,9);/q-1;;.
What are the key properties of iridium;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine?
iridium;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine has a molecular weight of 527.48 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine is sourced from PubChem (CID 58814028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).