iridium;isoquinoline-3-carboxylic acid;3-methyl-1-phenylpyrazole

C20H16IrN3O2- — CID 59657064

IUPACiridium;isoquinoline-3-carboxylic acid;3-methyl-1-phenylpyrazole
SMILESCc1ccn(-c2[c-]cccc2)n1.O=C(O)c1cc2ccccc2cn1.[Ir]
InChIInChI=1S/C10H9N2.C10H7NO2.Ir/c1-9-7-8-12(11-9)10-5-3-2-4-6-10;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h2-5,7-8H,1H3;1-6H,(H,12,13);/q-1;;
InChIKeyRAAGZYHCPZJBHX-UHFFFAOYSA-N
MW522.58 g/mol
LogP3.91
Rot. Bonds2

About iridium;isoquinoline-3-carboxylic acid;3-methyl-1-phenylpyrazole

iridium;isoquinoline-3-carboxylic acid;3-methyl-1-phenylpyrazole (PubChem CID 59657064) has the molecular formula C20H16IrN3O2- and a molecular weight of 522.58 g/mol. Its IUPAC name is iridium;isoquinoline-3-carboxylic acid;3-methyl-1-phenylpyrazole.

Molecular Properties

Compound Nameiridium;isoquinoline-3-carboxylic acid;3-methyl-1-phenylpyrazole
PubChem CID59657064
Molecular FormulaC20H16IrN3O2-
Molecular Weight522.58 g/mol
Exact Mass523.09
IUPAC Nameiridium;isoquinoline-3-carboxylic acid;3-methyl-1-phenylpyrazole
SMILESCc1ccn(-c2[c-]cccc2)n1.O=C(O)c1cc2ccccc2cn1.[Ir]
InChIInChI=1S/C10H9N2.C10H7NO2.Ir/c1-9-7-8-12(11-9)10-5-3-2-4-6-10;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h2-5,7-8H,1H3;1-6H,(H,12,13);/q-1;;
InChIKeyRAAGZYHCPZJBHX-UHFFFAOYSA-N
XLogP3.91
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 53.91
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
2-(1-ethyl-3-methyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid
CID 1231783
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

Frequently Asked Questions

What is the IUPAC name of iridium;isoquinoline-3-carboxylic acid;3-methyl-1-phenylpyrazole?
The IUPAC name of iridium;isoquinoline-3-carboxylic acid;3-methyl-1-phenylpyrazole (CID 59657064) is iridium;isoquinoline-3-carboxylic acid;3-methyl-1-phenylpyrazole.
What is the SMILES notation for iridium;isoquinoline-3-carboxylic acid;3-methyl-1-phenylpyrazole?
The canonical SMILES for iridium;isoquinoline-3-carboxylic acid;3-methyl-1-phenylpyrazole is Cc1ccn(-c2[c-]cccc2)n1.O=C(O)c1cc2ccccc2cn1.[Ir].
What is the InChIKey of iridium;isoquinoline-3-carboxylic acid;3-methyl-1-phenylpyrazole?
The InChIKey is RAAGZYHCPZJBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N2.C10H7NO2.Ir/c1-9-7-8-12(11-9)10-5-3-2-4-6-10;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h2-5,7-8H,1H3;1-6H,(H,12,13);/q-1;;.
What are the key properties of iridium;isoquinoline-3-carboxylic acid;3-methyl-1-phenylpyrazole?
iridium;isoquinoline-3-carboxylic acid;3-methyl-1-phenylpyrazole has a molecular weight of 522.58 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;isoquinoline-3-carboxylic acid;3-methyl-1-phenylpyrazole is sourced from PubChem (CID 59657064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).