magnesium;dioxomanganese;ethane;4-methylpyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;bromide

C36H35BrF9MgMnN9O5 — CID 163612014

About magnesium;dioxomanganese;ethane;4-methylpyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;bromide

magnesium;dioxomanganese;ethane;4-methylpyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;bromide (PubChem CID 163612014) has the molecular formula C36H35BrF9MgMnN9O5 and a molecular weight of 1003.86 g/mol. Its IUPAC name is magnesium;dioxomanganese;ethane;4-methylpyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;bromide.

Molecular Properties

• Compound Name: magnesium;dioxomanganese;ethane;4-methylpyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;bromide
• PubChem CID: 163612014
• Molecular Formula: C36H35BrF9MgMnN9O5
• Molecular Weight: 1003.86 g/mol
• Exact Mass: 1002.10
• IUPAC Name: magnesium;dioxomanganese;ethane;4-methylpyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;bromide
• SMILES: Cc1ccncc1.O=C(c1ccncc1)c1ccn(CC(F)(F)F)n1.O=Cc1ccn(CC(F)(F)F)n1.O=[Mn]=O.OC(c1ccncc1)c1ccn(CC(F)(F)F)n1.[Br-].[CH2-]C.[Mg+2]
• InChI: InChI=1S/C11H10F3N3O.C11H8F3N3O.C6H5F3N2O.C6H7N.C2H5.BrH.Mg.Mn.2O/c2*12-11(13,14)7-17-6-3-9(16-17)10(18)8-1-4-15-5-2-8;7-6(8,9)4-11-2-1-5(3-12)10-11;1-6-2-4-7-5-3-6;1-2;;;;;/h1-6,10,18H,7H2;1-6H,7H2;1-3H,4H2;2-5H,1H3;1H2,2H3;1H;;;;/q;;;;-1;;+2;;;/p-1
• InChIKey: LIQDIQPUVSPICU-UHFFFAOYSA-M
• XLogP: 3.86
• TPSA: 180.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.86
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium;dioxomanganese;ethane;4-methylpyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;bromide?

The IUPAC name of magnesium;dioxomanganese;ethane;4-methylpyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;bromide (CID 163612014) is magnesium;dioxomanganese;ethane;4-methylpyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;bromide.

What is the SMILES notation for magnesium;dioxomanganese;ethane;4-methylpyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;bromide?

The canonical SMILES for magnesium;dioxomanganese;ethane;4-methylpyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;bromide is Cc1ccncc1.O=C(c1ccncc1)c1ccn(CC(F)(F)F)n1.O=Cc1ccn(CC(F)(F)F)n1.O=[Mn]=O.OC(c1ccncc1)c1ccn(CC(F)(F)F)n1.[Br-].[CH2-]C.[Mg+2].

What is the InChIKey of magnesium;dioxomanganese;ethane;4-methylpyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;bromide?

The InChIKey is LIQDIQPUVSPICU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10F3N3O.C11H8F3N3O.C6H5F3N2O.C6H7N.C2H5.BrH.Mg.Mn.2O/c2*12-11(13,14)7-17-6-3-9(16-17)10(18)8-1-4-15-5-2-8;7-6(8,9)4-11-2-1-5(3-12)10-11;1-6-2-4-7-5-3-6;1-2;;;;;/h1-6,10,18H,7H2;1-6H,7H2;1-3H,4H2;2-5H,1H3;1H2,2H3;1H;;;;/q;;;;-1;;+2;;;/p-1.

What are the key properties of magnesium;dioxomanganese;ethane;4-methylpyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;bromide?

magnesium;dioxomanganese;ethane;4-methylpyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;bromide has a molecular weight of 1003.86 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;dioxomanganese;ethane;4-methylpyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;bromide is sourced from PubChem (CID 163612014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).