3,5-dimethyl-1-phenylpyrazole;hexakis(iridium);isoquinoline-1-carboxylic acid;pentakis(isoquinoline-3-carboxylic acid);1-(2-methylbenzene-6-id-1-yl)pyrazole;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-(4-methylbenzene-6-id-1-yl)pyrazole;4-methyl-1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole

C121H98Ir6N18O12-6 — CID 157074005

IUPAC3,5-dimethyl-1-phenylpyrazole;hexakis(iridium);isoquinoline-1-carboxylic acid;pentakis(isoquinoline-3-carboxylic acid);1-(2-methylbenzene-6-id-1-yl)pyrazole;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-(4-methylbenzene-6-id-1-yl)pyrazole;4-methyl-1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole
SMILESCc1c[c-]c(-n2cccn2)cc1.Cc1cc(C)n(-c2[c-]cccc2)n1.Cc1cc[c-]c(-n2cc(C)cn2)c1.Cc1cc[c-]c(-n2cccn2)c1.Cc1ccc[c-]c1-n1cccn1.O=C(O)c1cc2ccccc2cn1.O=C(O)c1cc2ccccc2cn1.O=C(O)c1cc2ccccc2cn1.O=C(O)c1cc2ccccc2cn1.O=C(O)c1cc2ccccc2cn1.O=C(O)c1nccc2ccccc12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cccn1
InChIInChI=1S/2C11H11N2.3C10H9N2.6C10H7NO2.C9H7N2.6Ir/c1-9-4-3-5-11(6-9)13-8-10(2)7-12-13;1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;1-9-3-5-10(6-4-9)12-8-2-7-11-12;1-9-4-2-5-10(8-9)12-7-3-6-11-12;1-9-5-2-3-6-10(9)12-8-4-7-11-12;5*12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;12-10(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;;;;;;/h3-4,6-8H,1-2H3;3-6,8H,1-2H3;2-5,7-8H,1H3;2-4,6-8H,1H3;2-5,7-8H,1H3;6*1-6H,(H,12,13);1-5,7-8H;;;;;;/q5*-1;;;;;;;-1;;;;;;
InChIKeyWRMFCMZINPSDBF-UHFFFAOYSA-N
MW3149.53 g/mol
LogP23.78
Rot. Bonds12

About 3,5-dimethyl-1-phenylpyrazole;hexakis(iridium);isoquinoline-1-carboxylic acid;pentakis(isoquinoline-3-carboxylic acid);1-(2-methylbenzene-6-id-1-yl)pyrazole;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-(4-methylbenzene-6-id-1-yl)pyrazole;4-methyl-1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole

3,5-dimethyl-1-phenylpyrazole;hexakis(iridium);isoquinoline-1-carboxylic acid;pentakis(isoquinoline-3-carboxylic acid);1-(2-methylbenzene-6-id-1-yl)pyrazole;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-(4-methylbenzene-6-id-1-yl)pyrazole;4-methyl-1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole (PubChem CID 157074005) has the molecular formula C121H98Ir6N18O12-6 and a molecular weight of 3149.53 g/mol. Its IUPAC name is 3,5-dimethyl-1-phenylpyrazole;hexakis(iridium);isoquinoline-1-carboxylic acid;pentakis(isoquinoline-3-carboxylic acid);1-(2-methylbenzene-6-id-1-yl)pyrazole;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-(4-methylbenzene-6-id-1-yl)pyrazole;4-methyl-1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-phenylpyrazole;hexakis(iridium);isoquinoline-1-carboxylic acid;pentakis(isoquinoline-3-carboxylic acid);1-(2-methylbenzene-6-id-1-yl)pyrazole;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-(4-methylbenzene-6-id-1-yl)pyrazole;4-methyl-1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole
PubChem CID157074005
Molecular FormulaC121H98Ir6N18O12-6
Molecular Weight3149.53 g/mol
Exact Mass3152.54
IUPAC Name3,5-dimethyl-1-phenylpyrazole;hexakis(iridium);isoquinoline-1-carboxylic acid;pentakis(isoquinoline-3-carboxylic acid);1-(2-methylbenzene-6-id-1-yl)pyrazole;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-(4-methylbenzene-6-id-1-yl)pyrazole;4-methyl-1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole
SMILESCc1c[c-]c(-n2cccn2)cc1.Cc1cc(C)n(-c2[c-]cccc2)n1.Cc1cc[c-]c(-n2cc(C)cn2)c1.Cc1cc[c-]c(-n2cccn2)c1.Cc1ccc[c-]c1-n1cccn1.O=C(O)c1cc2ccccc2cn1.O=C(O)c1cc2ccccc2cn1.O=C(O)c1cc2ccccc2cn1.O=C(O)c1cc2ccccc2cn1.O=C(O)c1cc2ccccc2cn1.O=C(O)c1nccc2ccccc12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cccn1
InChIInChI=1S/2C11H11N2.3C10H9N2.6C10H7NO2.C9H7N2.6Ir/c1-9-4-3-5-11(6-9)13-8-10(2)7-12-13;1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;1-9-3-5-10(6-4-9)12-8-2-7-11-12;1-9-4-2-5-10(8-9)12-7-3-6-11-12;1-9-5-2-3-6-10(9)12-8-4-7-11-12;5*12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;12-10(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;;;;;;/h3-4,6-8H,1-2H3;3-6,8H,1-2H3;2-5,7-8H,1H3;2-4,6-8H,1H3;2-5,7-8H,1H3;6*1-6H,(H,12,13);1-5,7-8H;;;;;;/q5*-1;;;;;;;-1;;;;;;
InChIKeyWRMFCMZINPSDBF-UHFFFAOYSA-N
XLogP23.78
TPSA408.06 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003149.53
LogP ≤ 523.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 3,5-dimethyl-1-phenylpyrazole;hexakis(iridium);isoquinoline-1-carboxylic acid;pentakis(isoquinoline-3-carboxylic acid);1-(2-methylbenzene-6-id-1-yl)pyrazole;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-(4-methylbenzene-6-id-1-yl)pyrazole;4-methyl-1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole with MolForge

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Related Compounds

Bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tetrakis((2-carboxyphenyl)-phenyl-(4-pyridin-4-ylphenyl)phosphanium);bis(copper(1+));tetrakis(iridium);tetrakis(2-phenylquinoline)
CID 91867871
hexakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tetrakis((2-carboxyphenyl)-phenyl-(4-pyridin-4-ylphenyl)phosphanium);hexakis(copper(1+));octakis(iridium);tetrakis(1-phenylisoquinoline);bis(2-phenylpyrazine);tetrakis(2-phenylquinoline);bis(3-pyridin-2-yl-4H-pyridin-4-ide)
CID 157094736
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 157109008
Dichloroplatinum;bis(3,5-dimethylpyrazol-1-ide);5-isoquinolin-1-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;pentakis(2-(5-methylpyrazol-2-id-3-yl)pyridine);platinum;pentakis(platinum(2+));bis(pyrazol-1-ide);pyridine-2-carboxylic acid;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 157148117
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 157213762
Dichloroplatinum;bis(3,5-dimethylpyrazol-1-ide);5-isoquinolin-1-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;methane;tris(2-(5-methylpyrazol-2-id-3-yl)pyridine);platinum;tetrakis(platinum(2+));bis(pyrazol-1-ide);pyridine-2-carboxylic acid;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 157444955
2,6-Bis(2-phenylpropan-2-yl)pyridine;2,6-dipyridin-2-ylpyridine;bis(iridium);bis(iridium(3+));2-[2-(4-methylbenzene-6-id-1-yl)propan-2-yl]-6-[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;bis(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);bis(pyridine-2,6-dicarboxylic acid);2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-[2-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]propan-2-yl]pyridine;2-[2-[5-(2-pyridin-2-ylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;rhenium
CID 157453449
Dichloroplatinum;5-isoquinolin-1-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;methanone;methyl(diphenyl)phosphanium;hexakis(2-(5-methylpyrazol-2-id-3-yl)pyridine);methyl(triphenyl)-lambda5-phosphane;bis(osmium(2+));osmium(4+);platinum;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(triphenylphosphanium)
CID 157457869
Dichloroplatinum;bis(3,5-dimethylpyrazol-1-ide);5-isoquinolin-1-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;methane;tris(2-(5-methylpyrazol-2-id-3-yl)pyridine);platinum;tetrakis(platinum(2+));bis(pyrazol-1-ide);pyridine-2-carboxylic acid;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 157498742
Bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine);2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-propan-2-ylpyrazine;tetrakis(iridium);iridium(3+);5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyrazol-1-ide);tris(pyridine-2-carboxylic acid)
CID 157696246
2,6-Bis[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(2,6-bis(2-phenylpropan-2-yl)pyridine);bis(iridium);tris(iridium(3+));2-phenyl-1,10-phenanthroline;tris(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);bis(pyridine-2,6-dicarboxylic acid);2-[2-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]propan-2-yl]pyridine
CID 158017284
2,6-bis(2-phenylpropan-2-yl)pyridine;2,6-bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;bis(iridium);bis(iridium(3+));1-[3-(4H-pyrazol-1-ium-1-yl)benzene-2-id-1-yl]pyrazole;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole;bis(pyridine-2,6-dicarboxylic acid);2-[2-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]propan-2-yl]pyridine;2-[2-[5-(2-pyridin-2-ylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine
CID 158041425

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-phenylpyrazole;hexakis(iridium);isoquinoline-1-carboxylic acid;pentakis(isoquinoline-3-carboxylic acid);1-(2-methylbenzene-6-id-1-yl)pyrazole;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-(4-methylbenzene-6-id-1-yl)pyrazole;4-methyl-1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole?
The IUPAC name of 3,5-dimethyl-1-phenylpyrazole;hexakis(iridium);isoquinoline-1-carboxylic acid;pentakis(isoquinoline-3-carboxylic acid);1-(2-methylbenzene-6-id-1-yl)pyrazole;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-(4-methylbenzene-6-id-1-yl)pyrazole;4-methyl-1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole (CID 157074005) is 3,5-dimethyl-1-phenylpyrazole;hexakis(iridium);isoquinoline-1-carboxylic acid;pentakis(isoquinoline-3-carboxylic acid);1-(2-methylbenzene-6-id-1-yl)pyrazole;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-(4-methylbenzene-6-id-1-yl)pyrazole;4-methyl-1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole.
What is the SMILES notation for 3,5-dimethyl-1-phenylpyrazole;hexakis(iridium);isoquinoline-1-carboxylic acid;pentakis(isoquinoline-3-carboxylic acid);1-(2-methylbenzene-6-id-1-yl)pyrazole;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-(4-methylbenzene-6-id-1-yl)pyrazole;4-methyl-1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole?
The canonical SMILES for 3,5-dimethyl-1-phenylpyrazole;hexakis(iridium);isoquinoline-1-carboxylic acid;pentakis(isoquinoline-3-carboxylic acid);1-(2-methylbenzene-6-id-1-yl)pyrazole;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-(4-methylbenzene-6-id-1-yl)pyrazole;4-methyl-1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole is Cc1c[c-]c(-n2cccn2)cc1.Cc1cc(C)n(-c2[c-]cccc2)n1.Cc1cc[c-]c(-n2cc(C)cn2)c1.Cc1cc[c-]c(-n2cccn2)c1.Cc1ccc[c-]c1-n1cccn1.O=C(O)c1cc2ccccc2cn1.O=C(O)c1cc2ccccc2cn1.O=C(O)c1cc2ccccc2cn1.O=C(O)c1cc2ccccc2cn1.O=C(O)c1cc2ccccc2cn1.O=C(O)c1nccc2ccccc12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cccn1.
What is the InChIKey of 3,5-dimethyl-1-phenylpyrazole;hexakis(iridium);isoquinoline-1-carboxylic acid;pentakis(isoquinoline-3-carboxylic acid);1-(2-methylbenzene-6-id-1-yl)pyrazole;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-(4-methylbenzene-6-id-1-yl)pyrazole;4-methyl-1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole?
The InChIKey is WRMFCMZINPSDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H11N2.3C10H9N2.6C10H7NO2.C9H7N2.6Ir/c1-9-4-3-5-11(6-9)13-8-10(2)7-12-13;1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;1-9-3-5-10(6-4-9)12-8-2-7-11-12;1-9-4-2-5-10(8-9)12-7-3-6-11-12;1-9-5-2-3-6-10(9)12-8-4-7-11-12;5*12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;12-10(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;;;;;;/h3-4,6-8H,1-2H3;3-6,8H,1-2H3;2-5,7-8H,1H3;2-4,6-8H,1H3;2-5,7-8H,1H3;6*1-6H,(H,12,13);1-5,7-8H;;;;;;/q5*-1;;;;;;;-1;;;;;;.
What are the key properties of 3,5-dimethyl-1-phenylpyrazole;hexakis(iridium);isoquinoline-1-carboxylic acid;pentakis(isoquinoline-3-carboxylic acid);1-(2-methylbenzene-6-id-1-yl)pyrazole;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-(4-methylbenzene-6-id-1-yl)pyrazole;4-methyl-1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole?
3,5-dimethyl-1-phenylpyrazole;hexakis(iridium);isoquinoline-1-carboxylic acid;pentakis(isoquinoline-3-carboxylic acid);1-(2-methylbenzene-6-id-1-yl)pyrazole;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-(4-methylbenzene-6-id-1-yl)pyrazole;4-methyl-1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole has a molecular weight of 3149.53 g/mol, XLogP of 23.78, 12 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-phenylpyrazole;hexakis(iridium);isoquinoline-1-carboxylic acid;pentakis(isoquinoline-3-carboxylic acid);1-(2-methylbenzene-6-id-1-yl)pyrazole;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-(4-methylbenzene-6-id-1-yl)pyrazole;4-methyl-1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole is sourced from PubChem (CID 157074005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).