magnesium;ethane;pyridin-4-yl-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methanone;1-pyridin-4-yl-1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propan-1-ol;4-[1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propyl]pyridine;zinc;bromide

C39H41BrF9MgN9O2Zn — CID 163420849

About magnesium;ethane;pyridin-4-yl-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methanone;1-pyridin-4-yl-1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propan-1-ol;4-[1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propyl]pyridine;zinc;bromide

magnesium;ethane;pyridin-4-yl-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methanone;1-pyridin-4-yl-1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propan-1-ol;4-[1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propyl]pyridine;zinc;bromide (PubChem CID 163420849) has the molecular formula C39H41BrF9MgN9O2Zn and a molecular weight of 1008.40 g/mol. Its IUPAC name is magnesium;ethane;pyridin-4-yl-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methanone;1-pyridin-4-yl-1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propan-1-ol;4-[1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propyl]pyridine;zinc;bromide.

Molecular Properties

• Compound Name: magnesium;ethane;pyridin-4-yl-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methanone;1-pyridin-4-yl-1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propan-1-ol;4-[1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propyl]pyridine;zinc;bromide
• PubChem CID: 163420849
• Molecular Formula: C39H41BrF9MgN9O2Zn
• Molecular Weight: 1008.40 g/mol
• Exact Mass: 1005.16
• IUPAC Name: magnesium;ethane;pyridin-4-yl-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methanone;1-pyridin-4-yl-1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propan-1-ol;4-[1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propyl]pyridine;zinc;bromide
• SMILES: CCC(O)(c1ccncc1)n1ccc(CC(F)(F)F)n1.CCC(c1ccncc1)n1ccc(CC(F)(F)F)n1.O=C(c1ccncc1)n1ccc(CC(F)(F)F)n1.[Br-].[CH2-]C.[Mg+2].[Zn]
• InChI: InChI=1S/C13H14F3N3O.C13H14F3N3.C11H8F3N3O.C2H5.BrH.Mg.Zn/c1-2-12(20,10-3-6-17-7-4-10)19-8-5-11(18-19)9-13(14,15)16;1-2-12(10-3-6-17-7-4-10)19-8-5-11(18-19)9-13(14,15)16;12-11(13,14)7-9-3-6-17(16-9)10(18)8-1-4-15-5-2-8;1-2;;;/h3-8,20H,2,9H2,1H3;3-8,12H,2,9H2,1H3;1-6H,7H2;1H2,2H3;1H;;/q;;;-1;;+2;/p-1
• InChIKey: ZBKBBFRBSRTGSY-UHFFFAOYSA-M
• XLogP: 5.40
• TPSA: 129.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.40
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium;ethane;pyridin-4-yl-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methanone;1-pyridin-4-yl-1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propan-1-ol;4-[1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propyl]pyridine;zinc;bromide?

The IUPAC name of magnesium;ethane;pyridin-4-yl-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methanone;1-pyridin-4-yl-1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propan-1-ol;4-[1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propyl]pyridine;zinc;bromide (CID 163420849) is magnesium;ethane;pyridin-4-yl-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methanone;1-pyridin-4-yl-1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propan-1-ol;4-[1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propyl]pyridine;zinc;bromide.

What is the SMILES notation for magnesium;ethane;pyridin-4-yl-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methanone;1-pyridin-4-yl-1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propan-1-ol;4-[1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propyl]pyridine;zinc;bromide?

The canonical SMILES for magnesium;ethane;pyridin-4-yl-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methanone;1-pyridin-4-yl-1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propan-1-ol;4-[1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propyl]pyridine;zinc;bromide is CCC(O)(c1ccncc1)n1ccc(CC(F)(F)F)n1.CCC(c1ccncc1)n1ccc(CC(F)(F)F)n1.O=C(c1ccncc1)n1ccc(CC(F)(F)F)n1.[Br-].[CH2-]C.[Mg+2].[Zn].

What is the InChIKey of magnesium;ethane;pyridin-4-yl-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methanone;1-pyridin-4-yl-1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propan-1-ol;4-[1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propyl]pyridine;zinc;bromide?

The InChIKey is ZBKBBFRBSRTGSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14F3N3O.C13H14F3N3.C11H8F3N3O.C2H5.BrH.Mg.Zn/c1-2-12(20,10-3-6-17-7-4-10)19-8-5-11(18-19)9-13(14,15)16;1-2-12(10-3-6-17-7-4-10)19-8-5-11(18-19)9-13(14,15)16;12-11(13,14)7-9-3-6-17(16-9)10(18)8-1-4-15-5-2-8;1-2;;;/h3-8,20H,2,9H2,1H3;3-8,12H,2,9H2,1H3;1-6H,7H2;1H2,2H3;1H;;/q;;;-1;;+2;/p-1.

What are the key properties of magnesium;ethane;pyridin-4-yl-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methanone;1-pyridin-4-yl-1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propan-1-ol;4-[1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propyl]pyridine;zinc;bromide?

magnesium;ethane;pyridin-4-yl-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methanone;1-pyridin-4-yl-1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propan-1-ol;4-[1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propyl]pyridine;zinc;bromide has a molecular weight of 1008.40 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;ethane;pyridin-4-yl-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methanone;1-pyridin-4-yl-1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propan-1-ol;4-[1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propyl]pyridine;zinc;bromide is sourced from PubChem (CID 163420849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).