iridium;isoquinoline-1-carboxylic acid;1-phenylpyrazole

C19H14IrN3O2- — CID 59657047

IUPACiridium;isoquinoline-1-carboxylic acid;1-phenylpyrazole
SMILESO=C(O)c1nccc2ccccc12.[Ir].[c-]1ccccc1-n1cccn1
InChIInChI=1S/C10H7NO2.C9H7N2.Ir/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;1-2-5-9(6-3-1)11-8-4-7-10-11;/h1-6H,(H,12,13);1-5,7-8H;/q;-1;
InChIKeyCTBNFHGIDQNLBK-UHFFFAOYSA-N
MW508.56 g/mol
LogP3.60
Rot. Bonds2

About iridium;isoquinoline-1-carboxylic acid;1-phenylpyrazole

iridium;isoquinoline-1-carboxylic acid;1-phenylpyrazole (PubChem CID 59657047) has the molecular formula C19H14IrN3O2- and a molecular weight of 508.56 g/mol. Its IUPAC name is iridium;isoquinoline-1-carboxylic acid;1-phenylpyrazole.

Molecular Properties

Compound Nameiridium;isoquinoline-1-carboxylic acid;1-phenylpyrazole
PubChem CID59657047
Molecular FormulaC19H14IrN3O2-
Molecular Weight508.56 g/mol
Exact Mass509.07
IUPAC Nameiridium;isoquinoline-1-carboxylic acid;1-phenylpyrazole
SMILESO=C(O)c1nccc2ccccc12.[Ir].[c-]1ccccc1-n1cccn1
InChIInChI=1S/C10H7NO2.C9H7N2.Ir/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;1-2-5-9(6-3-1)11-8-4-7-10-11;/h1-6H,(H,12,13);1-5,7-8H;/q;-1;
InChIKeyCTBNFHGIDQNLBK-UHFFFAOYSA-N
XLogP3.60
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-Ethyl-1h-Indol-3-Yl)-1-Methyl-1h-Pyrazole-5-Carboxylic Acid
CID 122164592
6-[(2-Phenyl-6-vinylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151150
6-[[2-Phenyl-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 60151152
6-[(6-Methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151153
6-[[2-Phenyl-6-(propen-2-yl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 86704838
6-[(6-Cyano-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 86704841
6-[(6-Fluoro-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 86704854
6-[(6-Cyclopropyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 86704858
8-(4-(1-Methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridine-2-carboxylic acid
CID 118660735
6-[(2-Phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 86704827
5-(2-Methylindazol-6-yl)pyridine-2-carboxylic acid
CID 137632185
6-[[2-Methyl-1-(1-methylpyrazol-4-yl)indol-3-yl]methyl]pyridine-2-carboxylic acid
CID 137643757

Frequently Asked Questions

What is the IUPAC name of iridium;isoquinoline-1-carboxylic acid;1-phenylpyrazole?
The IUPAC name of iridium;isoquinoline-1-carboxylic acid;1-phenylpyrazole (CID 59657047) is iridium;isoquinoline-1-carboxylic acid;1-phenylpyrazole.
What is the SMILES notation for iridium;isoquinoline-1-carboxylic acid;1-phenylpyrazole?
The canonical SMILES for iridium;isoquinoline-1-carboxylic acid;1-phenylpyrazole is O=C(O)c1nccc2ccccc12.[Ir].[c-]1ccccc1-n1cccn1.
What is the InChIKey of iridium;isoquinoline-1-carboxylic acid;1-phenylpyrazole?
The InChIKey is CTBNFHGIDQNLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2.C9H7N2.Ir/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;1-2-5-9(6-3-1)11-8-4-7-10-11;/h1-6H,(H,12,13);1-5,7-8H;/q;-1;.
What are the key properties of iridium;isoquinoline-1-carboxylic acid;1-phenylpyrazole?
iridium;isoquinoline-1-carboxylic acid;1-phenylpyrazole has a molecular weight of 508.56 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;isoquinoline-1-carboxylic acid;1-phenylpyrazole is sourced from PubChem (CID 59657047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).