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)

C103H92Al5F6N33O8Zn3+14 — CID 158968789

About 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)

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) (PubChem CID 158968789) has the molecular formula C103H92Al5F6N33O8Zn3+14 and a molecular weight of 2365.16 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 158968789
• Molecular Formula: C103H92Al5F6N33O8Zn3+14
• Molecular Weight: 2365.16 g/mol
• Exact Mass: 2359.46
• IUPAC Name: 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)
• SMILES: CC1=CC(C)[N+](c2cc3nc([O-])cc(C)n3n2)=N1.CCN(CC)c1c(C)nn2c(C)cc([O-])nc12.CCN(CC)c1c(C)nn2c(C)cc([O-])nc12.Cc1nn2c(C)cc([O-])nc2c1-c1ccccn1.Cc1nn2c(C)cc([O-])nc2c1-c1ccccn1.[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[O-]c1cc(-c2ccccn2)n2nc(-c3ccccc3)cc2n1.[O-]c1cc(C(F)(F)F)n2nc(-c3ccccn3)cc2n1.[O-]c1cc(C(F)(F)F)n2nc(-c3ccccn3)cc2n1.[Zn+2].[Zn+2].[Zn+2]
• InChI: InChI=1S/C17H12N4O.2C13H12N4O.2C12H7F3N4O.C12H13N5O.2C12H18N4O.5Al.3Zn/c22-17-11-15(13-8-4-5-9-18-13)21-16(19-17)10-14(20-21)12-6-2-1-3-7-12;2*1-8-7-11(18)15-13-12(9(2)16-17(8)13)10-5-3-4-6-14-10;2*13-12(14,15)9-6-11(20)17-10-5-8(18-19(9)10)7-3-1-2-4-16-7;1-7-4-8(2)17(14-7)11-6-10-13-12(18)5-9(3)16(10)15-11;2*1-5-15(6-2)11-9(4)14-16-8(3)7-10(17)13-12(11)16;;;;;;;;/h1-11H,(H,19,22);2*3-7H,1-2H3,(H,15,18);2*1-6H,(H,17,20);4-6,8H,1-3H3;2*7H,5-6H2,1-4H3,(H,13,17);;;;;;;;/q;;;;;;;;5*+3;3*+2/p-7
• InChIKey: GVCVZBKHTFIURO-UHFFFAOYSA-G
• XLogP: 11.40
• TPSA: 512.30 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 13
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2365.16
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is CC1=CC(C)[N+](c2cc3nc([O-])cc(C)n3n2)=N1.CCN(CC)c1c(C)nn2c(C)cc([O-])nc12.CCN(CC)c1c(C)nn2c(C)cc([O-])nc12.Cc1nn2c(C)cc([O-])nc2c1-c1ccccn1.Cc1nn2c(C)cc([O-])nc2c1-c1ccccn1.[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[O-]c1cc(-c2ccccn2)n2nc(-c3ccccc3)cc2n1.[O-]c1cc(C(F)(F)F)n2nc(-c3ccccn3)cc2n1.[O-]c1cc(C(F)(F)F)n2nc(-c3ccccn3)cc2n1.[Zn+2].[Zn+2].[Zn+2].

What is the InChIKey of 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)?

The InChIKey is GVCVZBKHTFIURO-UHFFFAOYSA-G. The full InChI is InChI=1S/C17H12N4O.2C13H12N4O.2C12H7F3N4O.C12H13N5O.2C12H18N4O.5Al.3Zn/c22-17-11-15(13-8-4-5-9-18-13)21-16(19-17)10-14(20-21)12-6-2-1-3-7-12;2*1-8-7-11(18)15-13-12(9(2)16-17(8)13)10-5-3-4-6-14-10;2*13-12(14,15)9-6-11(20)17-10-5-8(18-19(9)10)7-3-1-2-4-16-7;1-7-4-8(2)17(14-7)11-6-10-13-12(18)5-9(3)16(10)15-11;2*1-5-15(6-2)11-9(4)14-16-8(3)7-10(17)13-12(11)16;;;;;;;;/h1-11H,(H,19,22);2*3-7H,1-2H3,(H,15,18);2*1-6H,(H,17,20);4-6,8H,1-3H3;2*7H,5-6H2,1-4H3,(H,13,17);;;;;;;;/q;;;;;;;;5*+3;3*+2/p-7.

What are the key properties of 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)?

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) has a molecular weight of 2365.16 g/mol, XLogP of 11.40, 13 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 158968789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).