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;(6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide

C72H91BrF6MgN14O14 — CID 159106214

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;(6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;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;(6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide (PubChem CID 159106214) has the molecular formula C72H91BrF6MgN14O14 and a molecular weight of 1594.80 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;(6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;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;(6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide
• PubChem CID: 159106214
• Molecular Formula: C72H91BrF6MgN14O14
• Molecular Weight: 1594.80 g/mol
• Exact Mass: 1592.58
• 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;(6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;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)Nc1cc(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/C21H24F3N5O3.C19H30N4O4.C18H26N4O5.C13H8F3NO2.CH3.BrH.Mg/c1-11-8-29-17(16(7-25-29)28-9-12(4-18(28)30)21(2,3)32)10-27(11)20(31)26-13-5-14(22)19(24)15(23)6-13;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;;;/h5-7,11-12,32H,4,8-10H2,1-3H3,(H,26,31);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/t11-,12?;12-,13?;11-,12?;;;;/m000..../s1
• InChIKey: YDFPLJVHJBKFML-QYCBBFTBSA-M
• XLogP: 7.34
• TPSA: 310.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1594.80
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	4
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;(6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;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;(6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide (CID 159106214) 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;(6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;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;(6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;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;(6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;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)Nc1cc(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;(6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide?

The InChIKey is YDFPLJVHJBKFML-QYCBBFTBSA-M. The full InChI is InChI=1S/C21H24F3N5O3.C19H30N4O4.C18H26N4O5.C13H8F3NO2.CH3.BrH.Mg/c1-11-8-29-17(16(7-25-29)28-9-12(4-18(28)30)21(2,3)32)10-27(11)20(31)26-13-5-14(22)19(24)15(23)6-13;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;;;/h5-7,11-12,32H,4,8-10H2,1-3H3,(H,26,31);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/t11-,12?;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;(6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;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;(6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide has a molecular weight of 1594.80 g/mol, XLogP of 7.34, 9 rotatable bonds, 4 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;(6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide is sourced from PubChem (CID 159106214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).