magnesium;tert-butyl (6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;4-(2-hydroxypropan-2-yl)-1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide

C73H92BrF6MgN13O14 — CID 158995329

About magnesium;tert-butyl (6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;4-(2-hydroxypropan-2-yl)-1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide

magnesium;tert-butyl (6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;4-(2-hydroxypropan-2-yl)-1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide (PubChem CID 158995329) has the molecular formula C73H92BrF6MgN13O14 and a molecular weight of 1593.81 g/mol. Its IUPAC name is magnesium;tert-butyl (6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;4-(2-hydroxypropan-2-yl)-1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide.

Molecular Properties

• Compound Name: magnesium;tert-butyl (6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;4-(2-hydroxypropan-2-yl)-1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide
• PubChem CID: 158995329
• Molecular Formula: C73H92BrF6MgN13O14
• Molecular Weight: 1593.81 g/mol
• Exact Mass: 1591.58
• IUPAC Name: magnesium;tert-butyl (6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;4-(2-hydroxypropan-2-yl)-1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide
• SMILES: COC(=O)C1CC(=O)N(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)C1.C[C@H]1Cn2ncc(N3CC(C(C)(C)O)CC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3CC(C(C)(C)O)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1.[Br-].[CH3-].[Mg+2]
• InChI: InChI=1S/C22H25F3N4O3.C19H30N4O4.C18H26N4O5.C13H8F3NO2.CH3.BrH.Mg/c1-12-9-29-18(17(8-26-29)28-10-14(7-20(28)31)22(2,3)32)11-27(12)19(30)6-13-4-15(23)21(25)16(24)5-13;1-12-9-23-15(11-21(12)17(25)27-18(2,3)4)14(8-20-23)22-10-13(7-16(22)24)19(5,6)26;1-11-8-22-14(10-20(11)17(25)27-18(2,3)4)13(7-19-22)21-9-12(6-15(21)23)16(24)26-5;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9;;;/h4-5,8,12,14,32H,6-7,9-11H2,1-3H3;8,12-13,26H,7,9-11H2,1-6H3;7,11-12H,6,8-10H2,1-5H3;1-7H,(H,17,18);1H3;1H;/q;;;;-1;;+2/p-1/t12-,14?;12-,13?;11-,12?;;;;/m000..../s1
• InChIKey: HLAYFANJHAOYHT-NDKPNNPJSA-M
• XLogP: 6.88
• TPSA: 298.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.81
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;tert-butyl (6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;4-(2-hydroxypropan-2-yl)-1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide?

The IUPAC name of magnesium;tert-butyl (6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;4-(2-hydroxypropan-2-yl)-1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide (CID 158995329) is magnesium;tert-butyl (6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;4-(2-hydroxypropan-2-yl)-1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide.

What is the SMILES notation for magnesium;tert-butyl (6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;4-(2-hydroxypropan-2-yl)-1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide?

The canonical SMILES for magnesium;tert-butyl (6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;4-(2-hydroxypropan-2-yl)-1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide is COC(=O)C1CC(=O)N(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)C1.C[C@H]1Cn2ncc(N3CC(C(C)(C)O)CC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3CC(C(C)(C)O)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1.[Br-].[CH3-].[Mg+2].

What is the InChIKey of magnesium;tert-butyl (6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;4-(2-hydroxypropan-2-yl)-1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide?

The InChIKey is HLAYFANJHAOYHT-NDKPNNPJSA-M. The full InChI is InChI=1S/C22H25F3N4O3.C19H30N4O4.C18H26N4O5.C13H8F3NO2.CH3.BrH.Mg/c1-12-9-29-18(17(8-26-29)28-10-14(7-20(28)31)22(2,3)32)11-27(12)19(30)6-13-4-15(23)21(25)16(24)5-13;1-12-9-23-15(11-21(12)17(25)27-18(2,3)4)14(8-20-23)22-10-13(7-16(22)24)19(5,6)26;1-11-8-22-14(10-20(11)17(25)27-18(2,3)4)13(7-19-22)21-9-12(6-15(21)23)16(24)26-5;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9;;;/h4-5,8,12,14,32H,6-7,9-11H2,1-3H3;8,12-13,26H,7,9-11H2,1-6H3;7,11-12H,6,8-10H2,1-5H3;1-7H,(H,17,18);1H3;1H;/q;;;;-1;;+2/p-1/t12-,14?;12-,13?;11-,12?;;;;/m000..../s1.

What are the key properties of magnesium;tert-butyl (6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;4-(2-hydroxypropan-2-yl)-1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide?

magnesium;tert-butyl (6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;4-(2-hydroxypropan-2-yl)-1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide has a molecular weight of 1593.81 g/mol, XLogP of 6.88, 10 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;tert-butyl (6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;4-(2-hydroxypropan-2-yl)-1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide is sourced from PubChem (CID 158995329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).