3,5-dimethyl-1-phenylpyrazole;iridium;isoquinoline-1-carboxylic acid

C21H18IrN3O2- — CID 59657055

IUPAC3,5-dimethyl-1-phenylpyrazole;iridium;isoquinoline-1-carboxylic acid
SMILESCc1cc(C)n(-c2[c-]cccc2)n1.O=C(O)c1nccc2ccccc12.[Ir]
InChIInChI=1S/C11H11N2.C10H7NO2.Ir/c1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;/h3-6,8H,1-2H3;1-6H,(H,12,13);/q-1;;
InChIKeyMCHOYDIKVANNSR-UHFFFAOYSA-N
MW536.61 g/mol
LogP4.22
Rot. Bonds2

About 3,5-dimethyl-1-phenylpyrazole;iridium;isoquinoline-1-carboxylic acid

3,5-dimethyl-1-phenylpyrazole;iridium;isoquinoline-1-carboxylic acid (PubChem CID 59657055) has the molecular formula C21H18IrN3O2- and a molecular weight of 536.61 g/mol. Its IUPAC name is 3,5-dimethyl-1-phenylpyrazole;iridium;isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-phenylpyrazole;iridium;isoquinoline-1-carboxylic acid
PubChem CID59657055
Molecular FormulaC21H18IrN3O2-
Molecular Weight536.61 g/mol
Exact Mass537.10
IUPAC Name3,5-dimethyl-1-phenylpyrazole;iridium;isoquinoline-1-carboxylic acid
SMILESCc1cc(C)n(-c2[c-]cccc2)n1.O=C(O)c1nccc2ccccc12.[Ir]
InChIInChI=1S/C11H11N2.C10H7NO2.Ir/c1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;/h3-6,8H,1-2H3;1-6H,(H,12,13);/q-1;;
InChIKeyMCHOYDIKVANNSR-UHFFFAOYSA-N
XLogP4.22
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 54.22
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-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
6-[(6-Acetyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 86704843
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 3,5-dimethyl-1-phenylpyrazole;iridium;isoquinoline-1-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-phenylpyrazole;iridium;isoquinoline-1-carboxylic acid (CID 59657055) is 3,5-dimethyl-1-phenylpyrazole;iridium;isoquinoline-1-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-phenylpyrazole;iridium;isoquinoline-1-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-phenylpyrazole;iridium;isoquinoline-1-carboxylic acid is Cc1cc(C)n(-c2[c-]cccc2)n1.O=C(O)c1nccc2ccccc12.[Ir].
What is the InChIKey of 3,5-dimethyl-1-phenylpyrazole;iridium;isoquinoline-1-carboxylic acid?
The InChIKey is MCHOYDIKVANNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N2.C10H7NO2.Ir/c1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;/h3-6,8H,1-2H3;1-6H,(H,12,13);/q-1;;.
What are the key properties of 3,5-dimethyl-1-phenylpyrazole;iridium;isoquinoline-1-carboxylic acid?
3,5-dimethyl-1-phenylpyrazole;iridium;isoquinoline-1-carboxylic acid has a molecular weight of 536.61 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-phenylpyrazole;iridium;isoquinoline-1-carboxylic acid is sourced from PubChem (CID 59657055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).