magnesium;2-chloro-4-(trifluoromethyl)pyridine;1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone;2-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;2-phenyl-1-[3-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;propane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;chloride

C72H86B2Cl2F6IMgN11O8 — CID 158597727

About magnesium;2-chloro-4-(trifluoromethyl)pyridine;1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone;2-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;2-phenyl-1-[3-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;propane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;chloride

magnesium;2-chloro-4-(trifluoromethyl)pyridine;1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone;2-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;2-phenyl-1-[3-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;propane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;chloride (PubChem CID 158597727) has the molecular formula C72H86B2Cl2F6IMgN11O8 and a molecular weight of 1591.28 g/mol. Its IUPAC name is magnesium;2-chloro-4-(trifluoromethyl)pyridine;1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone;2-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;2-phenyl-1-[3-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;propane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;chloride.

Molecular Properties

• Compound Name: magnesium;2-chloro-4-(trifluoromethyl)pyridine;1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone;2-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;2-phenyl-1-[3-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;propane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;chloride
• PubChem CID: 158597727
• Molecular Formula: C72H86B2Cl2F6IMgN11O8
• Molecular Weight: 1591.28 g/mol
• Exact Mass: 1589.50
• IUPAC Name: magnesium;2-chloro-4-(trifluoromethyl)pyridine;1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone;2-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;2-phenyl-1-[3-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;propane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;chloride
• SMILES: CC(C)OB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2cnn3c2CN(C(=O)Cc2ccccc2)CC3)OC1(C)C.C[CH-]C.FC(F)(F)c1ccnc(Cl)c1.O=C(Cc1ccccc1)N1CCn2ncc(-c3cc(C(F)(F)F)ccn3)c2C1.O=C(Cc1ccccc1)N1CCn2ncc(I)c2C1.[Cl-].[Mg+2]
• InChI: InChI=1S/C20H26BN3O3.C20H17F3N4O.C14H14IN3O.C9H19BO3.C6H3ClF3N.C3H7.ClH.Mg/c1-19(2)20(3,4)27-21(26-19)16-13-22-24-11-10-23(14-17(16)24)18(25)12-15-8-6-5-7-9-15;21-20(22,23)15-6-7-24-17(11-15)16-12-25-27-9-8-26(13-18(16)27)19(28)10-14-4-2-1-3-5-14;15-12-9-16-18-7-6-17(10-13(12)18)14(19)8-11-4-2-1-3-5-11;1-7(2)11-10-12-8(3,4)9(5,6)13-10;7-5-3-4(1-2-11-5)6(8,9)10;1-3-2;;/h5-9,13H,10-12,14H2,1-4H3;1-7,11-12H,8-10,13H2;1-5,9H,6-8,10H2;7H,1-6H3;1-3H;3H,1-2H3;1H;/q;;;;;-1;;+2/p-1
• InChIKey: AKZKOOYZFSWZAG-UHFFFAOYSA-M
• XLogP: 10.00
• TPSA: 186.32 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.28
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;2-chloro-4-(trifluoromethyl)pyridine;1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone;2-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;2-phenyl-1-[3-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;propane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;chloride?

The IUPAC name of magnesium;2-chloro-4-(trifluoromethyl)pyridine;1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone;2-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;2-phenyl-1-[3-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;propane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;chloride (CID 158597727) is magnesium;2-chloro-4-(trifluoromethyl)pyridine;1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone;2-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;2-phenyl-1-[3-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;propane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;chloride.

What is the SMILES notation for magnesium;2-chloro-4-(trifluoromethyl)pyridine;1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone;2-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;2-phenyl-1-[3-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;propane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;chloride?

The canonical SMILES for magnesium;2-chloro-4-(trifluoromethyl)pyridine;1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone;2-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;2-phenyl-1-[3-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;propane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;chloride is CC(C)OB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2cnn3c2CN(C(=O)Cc2ccccc2)CC3)OC1(C)C.C[CH-]C.FC(F)(F)c1ccnc(Cl)c1.O=C(Cc1ccccc1)N1CCn2ncc(-c3cc(C(F)(F)F)ccn3)c2C1.O=C(Cc1ccccc1)N1CCn2ncc(I)c2C1.[Cl-].[Mg+2].

What is the InChIKey of magnesium;2-chloro-4-(trifluoromethyl)pyridine;1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone;2-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;2-phenyl-1-[3-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;propane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;chloride?

The InChIKey is AKZKOOYZFSWZAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26BN3O3.C20H17F3N4O.C14H14IN3O.C9H19BO3.C6H3ClF3N.C3H7.ClH.Mg/c1-19(2)20(3,4)27-21(26-19)16-13-22-24-11-10-23(14-17(16)24)18(25)12-15-8-6-5-7-9-15;21-20(22,23)15-6-7-24-17(11-15)16-12-25-27-9-8-26(13-18(16)27)19(28)10-14-4-2-1-3-5-14;15-12-9-16-18-7-6-17(10-13(12)18)14(19)8-11-4-2-1-3-5-11;1-7(2)11-10-12-8(3,4)9(5,6)13-10;7-5-3-4(1-2-11-5)6(8,9)10;1-3-2;;/h5-9,13H,10-12,14H2,1-4H3;1-7,11-12H,8-10,13H2;1-5,9H,6-8,10H2;7H,1-6H3;1-3H;3H,1-2H3;1H;/q;;;;;-1;;+2/p-1.

What are the key properties of magnesium;2-chloro-4-(trifluoromethyl)pyridine;1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone;2-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;2-phenyl-1-[3-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;propane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;chloride?

magnesium;2-chloro-4-(trifluoromethyl)pyridine;1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone;2-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;2-phenyl-1-[3-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;propane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;chloride has a molecular weight of 1591.28 g/mol, XLogP of 10.00, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;2-chloro-4-(trifluoromethyl)pyridine;1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone;2-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;2-phenyl-1-[3-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;propane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;chloride is sourced from PubChem (CID 158597727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).