triberyllium;digallium;trizinc;bis(2,6-dimethyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-methyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-phenyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate)

C113H82Be3Ga2N32O8Zn3+10 — CID 159062058

IUPACtriberyllium;digallium;trizinc;bis(2,6-dimethyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-methyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-phenyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate)
SMILESCc1cc2nc(-c3ccccn3)c(C)c([O-])n2n1.Cc1cc2nc(-c3ccccn3)c(C)c([O-])n2n1.Cc1cc2nc(-c3ccccn3)cc([O-])n2n1.Cc1cc2nc(-c3ccccn3)cc([O-])n2n1.Cc1cc2nc(-c3ccccn3)cc([O-])n2n1.[Be+2].[Be+2].[Be+2].[Ga+3].[Ga+3].[O-]c1cc(-c2ccccn2)nc2cc(-c3ccccc3)nn12.[O-]c1cc(-c2ccccn2)nc2cc(-c3ccccc3)nn12.[O-]c1cc(-c2ccccn2)nc2cc(-c3ccccc3)nn12.[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/3C17H12N4O.2C13H12N4O.3C12H10N4O.3Be.2Ga.3Zn/c3*22-17-11-15(13-8-4-5-9-18-13)19-16-10-14(20-21(16)17)12-6-2-1-3-7-12;2*1-8-7-11-15-12(10-5-3-4-6-14-10)9(2)13(18)17(11)16-8;3*1-8-6-11-14-10(7-12(17)16(11)15-8)9-4-2-3-5-13-9;;;;;;;;/h3*1-11,22H;2*3-7,18H,1-2H3;3*2-7,17H,1H3;;;;;;;;/q;;;;;;;;3*+2;2*+3;3*+2/p-8
InChIKeyGKIPPMOBQWTJPQ-UHFFFAOYSA-F
MW2378.77 g/mol
LogP12.17
Rot. Bonds11

About triberyllium;digallium;trizinc;bis(2,6-dimethyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-methyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-phenyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate)

triberyllium;digallium;trizinc;bis(2,6-dimethyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-methyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-phenyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate) (PubChem CID 159062058) has the molecular formula C113H82Be3Ga2N32O8Zn3+10 and a molecular weight of 2378.77 g/mol. Its IUPAC name is triberyllium;digallium;trizinc;bis(2,6-dimethyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-methyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-phenyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate).

Molecular Properties

Compound Nametriberyllium;digallium;trizinc;bis(2,6-dimethyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-methyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-phenyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate)
PubChem CID159062058
Molecular FormulaC113H82Be3Ga2N32O8Zn3+10
Molecular Weight2378.77 g/mol
Exact Mass2371.37
IUPAC Nametriberyllium;digallium;trizinc;bis(2,6-dimethyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-methyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-phenyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate)
SMILESCc1cc2nc(-c3ccccn3)c(C)c([O-])n2n1.Cc1cc2nc(-c3ccccn3)c(C)c([O-])n2n1.Cc1cc2nc(-c3ccccn3)cc([O-])n2n1.Cc1cc2nc(-c3ccccn3)cc([O-])n2n1.Cc1cc2nc(-c3ccccn3)cc([O-])n2n1.[Be+2].[Be+2].[Be+2].[Ga+3].[Ga+3].[O-]c1cc(-c2ccccn2)nc2cc(-c3ccccc3)nn12.[O-]c1cc(-c2ccccn2)nc2cc(-c3ccccc3)nn12.[O-]c1cc(-c2ccccn2)nc2cc(-c3ccccc3)nn12.[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/3C17H12N4O.2C13H12N4O.3C12H10N4O.3Be.2Ga.3Zn/c3*22-17-11-15(13-8-4-5-9-18-13)19-16-10-14(20-21(16)17)12-6-2-1-3-7-12;2*1-8-7-11-15-12(10-5-3-4-6-14-10)9(2)13(18)17(11)16-8;3*1-8-6-11-14-10(7-12(17)16(11)15-8)9-4-2-3-5-13-9;;;;;;;;/h3*1-11,22H;2*3-7,18H,1-2H3;3*2-7,17H,1H3;;;;;;;;/q;;;;;;;;3*+2;2*+3;3*+2/p-8
InChIKeyGKIPPMOBQWTJPQ-UHFFFAOYSA-F
XLogP12.17
TPSA529.12 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds11
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002378.77
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze triberyllium;digallium;trizinc;bis(2,6-dimethyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-methyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-phenyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate) with MolForge

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Related Compounds

Pentaberyllium;dizinc;3-(diethylamino)-2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-olate;bis(2-(3,5-dimethylpyrazol-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-olate);2,7-dimethyl-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-olate;bis(2-phenyl-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-olate);2-pyridin-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-olate
CID 157793663
Hexaaluminum;5-(diethylamino)-3-isoquinolin-1-ylimidazol-4-olate;bis(5-methyl-2-pyridin-2-ylpyrazol-3-olate);4-phenyl-1-pyridin-2-ylpyrazol-5-olate;1-pyrazin-2-ylpyrrol-2-olate;1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-5-olate
CID 158207102
Pentazinc;8-(3,5-dimethylpyrazol-1-yl)-2-phenylpyrazolo[1,5-a][1,3,5]triazin-4-olate;7-(4-methylphenyl)-2-pyridin-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-olate;7-methyl-2-pyridin-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-olate;7-phenyl-2-pyridin-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-olate;2-pyridin-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-olate
CID 158445445
pentaaluminum;trizinc;bis(3-(diethylamino)-2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-olate);2-(3,5-dimethyl-3H-pyrazol-2-ium-2-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-olate;bis(2,7-dimethyl-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-olate);2-phenyl-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-olate;bis(2-pyridin-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-olate)
CID 158968789
Diberyllium;trigallium;8-(3,5-dimethylpyrazol-1-yl)-2-phenylpyrazolo[1,5-a][1,3,5]triazin-4-olate;7-(3-methylphenyl)-2-pyridin-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-olate;7-methyl-2-pyridin-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-olate;7-phenyl-2-pyridin-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-olate;2-pyridin-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-olate
CID 159719907
Dialuminum;pentagallium;3-(diethylamino)-2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-olate;2-(3,5-dimethylpyrazol-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-olate;2,7-dimethyl-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-olate;7-methyl-2-pyridin-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-olate;2-phenyl-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-olate;7-phenyl-2-pyridin-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-olate;2-pyridin-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-olate
CID 161890482
Pentaaluminum;3-chloro-2-phenyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate;2-(3-methylphenyl)-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate;2-(4-methylphenyl)-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate;2-methyl-3-pyridin-2-ylpyrazolo[5,1-b]quinazolin-9-olate;5-pyridin-2-yl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-olate
CID 162052091
Diberyllium;digallium;dizinc;5-(diethylamino)-3-isoquinolin-1-ylimidazol-4-olate;bis(1-(3,5-dimethylpyrazol-1-yl)-4-methylpyrrol-2-olate);bis(5-(3-methylphenyl)-2-pyridin-2-yl-1,2,4-triazol-3-olate);5-methyl-2-pyridin-2-ylpyrazol-3-olate
CID 159792447
3-[4-Amino-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazolo[3,4-b]pyridin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]phenol
CID 159883340
Tetraberyllium;ZINC;8-(3,5-dimethylpyrazol-1-yl)-2-phenylpyrazolo[1,5-a][1,3,5]triazin-4-olate;7-(3-methylphenyl)-2-pyridin-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-olate;7-(4-methylphenyl)-2-pyridin-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-olate;7-methyl-2-pyridin-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-olate;7-phenyl-2-pyridin-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-olate
CID 160682658
5-Imidazo[1,2-b]pyridazin-6-yl-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-3-yl)phenol;2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazol-4-yl)phenol
CID 160815302
6-[2-(5-Bromopyrimidin-2-yl)pyrazol-3-yl]-3-ethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine;3-ethyl-6-[2-(4-methoxyphenyl)pyrazol-3-yl]-1-propan-2-ylpyrazolo[3,4-b]pyridine;3-ethyl-6-(1-phenylpyrazol-3-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine;3-ethyl-6-(2-phenylpyrazol-3-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine;3-ethyl-1-propan-2-yl-6-(2-pyrimidin-2-ylpyrazol-3-yl)pyrazolo[3,4-b]pyridine
CID 161234241

Frequently Asked Questions

What is the IUPAC name of triberyllium;digallium;trizinc;bis(2,6-dimethyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-methyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-phenyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate)?
The IUPAC name of triberyllium;digallium;trizinc;bis(2,6-dimethyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-methyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-phenyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate) (CID 159062058) is triberyllium;digallium;trizinc;bis(2,6-dimethyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-methyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-phenyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate).
What is the SMILES notation for triberyllium;digallium;trizinc;bis(2,6-dimethyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-methyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-phenyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate)?
The canonical SMILES for triberyllium;digallium;trizinc;bis(2,6-dimethyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-methyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-phenyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate) is Cc1cc2nc(-c3ccccn3)c(C)c([O-])n2n1.Cc1cc2nc(-c3ccccn3)c(C)c([O-])n2n1.Cc1cc2nc(-c3ccccn3)cc([O-])n2n1.Cc1cc2nc(-c3ccccn3)cc([O-])n2n1.Cc1cc2nc(-c3ccccn3)cc([O-])n2n1.[Be+2].[Be+2].[Be+2].[Ga+3].[Ga+3].[O-]c1cc(-c2ccccn2)nc2cc(-c3ccccc3)nn12.[O-]c1cc(-c2ccccn2)nc2cc(-c3ccccc3)nn12.[O-]c1cc(-c2ccccn2)nc2cc(-c3ccccc3)nn12.[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of triberyllium;digallium;trizinc;bis(2,6-dimethyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-methyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-phenyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate)?
The InChIKey is GKIPPMOBQWTJPQ-UHFFFAOYSA-F. The full InChI is InChI=1S/3C17H12N4O.2C13H12N4O.3C12H10N4O.3Be.2Ga.3Zn/c3*22-17-11-15(13-8-4-5-9-18-13)19-16-10-14(20-21(16)17)12-6-2-1-3-7-12;2*1-8-7-11-15-12(10-5-3-4-6-14-10)9(2)13(18)17(11)16-8;3*1-8-6-11-14-10(7-12(17)16(11)15-8)9-4-2-3-5-13-9;;;;;;;;/h3*1-11,22H;2*3-7,18H,1-2H3;3*2-7,17H,1H3;;;;;;;;/q;;;;;;;;3*+2;2*+3;3*+2/p-8.
What are the key properties of triberyllium;digallium;trizinc;bis(2,6-dimethyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-methyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-phenyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate)?
triberyllium;digallium;trizinc;bis(2,6-dimethyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-methyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-phenyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate) has a molecular weight of 2378.77 g/mol, XLogP of 12.17, 11 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for triberyllium;digallium;trizinc;bis(2,6-dimethyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-methyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate);tris(2-phenyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-olate) is sourced from PubChem (CID 159062058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).