magnesium;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-5-methylpyrazole;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde;ethyne;bromide

C42H39BrCl2F2MgN4O5 — CID 165006977

About magnesium;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-5-methylpyrazole;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde;ethyne;bromide

magnesium;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-5-methylpyrazole;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde;ethyne;bromide (PubChem CID 165006977) has the molecular formula C42H39BrCl2F2MgN4O5 and a molecular weight of 892.91 g/mol. Its IUPAC name is magnesium;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-5-methylpyrazole;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde;ethyne;bromide.

Molecular Properties

• Compound Name: magnesium;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-5-methylpyrazole;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde;ethyne;bromide
• PubChem CID: 165006977
• Molecular Formula: C42H39BrCl2F2MgN4O5
• Molecular Weight: 892.91 g/mol
• Exact Mass: 890.13
• IUPAC Name: magnesium;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-5-methylpyrazole;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde;ethyne;bromide
• SMILES: COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C)cc1.COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C=O)cc1.[Br-].[C-]#C.[Mg+2]
• InChI: InChI=1S/C20H18ClFN2O3.C20H20ClFN2O2.C2H.BrH.Mg/c1-13(27-12-14-3-6-17(26-2)7-4-14)18-9-15(22)5-8-19(18)24-16(11-25)10-20(21)23-24;1-13-10-20(21)23-24(13)19-9-6-16(22)11-18(19)14(2)26-12-15-4-7-17(25-3)8-5-15;1-2;;/h3-11,13H,12H2,1-2H3;4-11,14H,12H2,1-3H3;1H;1H;/q;;-1;;+2/p-1/t13-;14-;;;/m11.../s1
• InChIKey: GHYLVGJEMXWSRP-XQPUAWHASA-M
• XLogP: 6.85
• TPSA: 89.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.91
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-5-methylpyrazole;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde;ethyne;bromide?

The IUPAC name of magnesium;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-5-methylpyrazole;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde;ethyne;bromide (CID 165006977) is magnesium;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-5-methylpyrazole;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde;ethyne;bromide.

What is the SMILES notation for magnesium;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-5-methylpyrazole;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde;ethyne;bromide?

The canonical SMILES for magnesium;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-5-methylpyrazole;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde;ethyne;bromide is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C)cc1.COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C=O)cc1.[Br-].[C-]#C.[Mg+2].

What is the InChIKey of magnesium;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-5-methylpyrazole;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde;ethyne;bromide?

The InChIKey is GHYLVGJEMXWSRP-XQPUAWHASA-M. The full InChI is InChI=1S/C20H18ClFN2O3.C20H20ClFN2O2.C2H.BrH.Mg/c1-13(27-12-14-3-6-17(26-2)7-4-14)18-9-15(22)5-8-19(18)24-16(11-25)10-20(21)23-24;1-13-10-20(21)23-24(13)19-9-6-16(22)11-18(19)14(2)26-12-15-4-7-17(25-3)8-5-15;1-2;;/h3-11,13H,12H2,1-2H3;4-11,14H,12H2,1-3H3;1H;1H;/q;;-1;;+2/p-1/t13-;14-;;;/m11.../s1.

What are the key properties of magnesium;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-5-methylpyrazole;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde;ethyne;bromide?

magnesium;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-5-methylpyrazole;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde;ethyne;bromide has a molecular weight of 892.91 g/mol, XLogP of 6.85, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-5-methylpyrazole;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde;ethyne;bromide is sourced from PubChem (CID 165006977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).