tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[5-(1-methylimidazol-2-yl)-2-oxo-1,3-oxazolidin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-methylimidazole-2-carbaldehyde;5-(1-methylimidazol-2-yl)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazolidin-2-one;1-(1-methylimidazol-2-yl)-2-nitroethanol;5-(1-methylimidazol-2-yl)-1,3-oxazolidin-2-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate

C85H100F6IN25O19 — CID 158413529

About tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[5-(1-methylimidazol-2-yl)-2-oxo-1,3-oxazolidin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-methylimidazole-2-carbaldehyde;5-(1-methylimidazol-2-yl)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazolidin-2-one;1-(1-methylimidazol-2-yl)-2-nitroethanol;5-(1-methylimidazol-2-yl)-1,3-oxazolidin-2-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate

tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[5-(1-methylimidazol-2-yl)-2-oxo-1,3-oxazolidin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-methylimidazole-2-carbaldehyde;5-(1-methylimidazol-2-yl)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazolidin-2-one;1-(1-methylimidazol-2-yl)-2-nitroethanol;5-(1-methylimidazol-2-yl)-1,3-oxazolidin-2-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate (PubChem CID 158413529) has the molecular formula C85H100F6IN25O19 and a molecular weight of 2016.78 g/mol. Its IUPAC name is tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[5-(1-methylimidazol-2-yl)-2-oxo-1,3-oxazolidin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-methylimidazole-2-carbaldehyde;5-(1-methylimidazol-2-yl)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazolidin-2-one;1-(1-methylimidazol-2-yl)-2-nitroethanol;5-(1-methylimidazol-2-yl)-1,3-oxazolidin-2-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[5-(1-methylimidazol-2-yl)-2-oxo-1,3-oxazolidin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-methylimidazole-2-carbaldehyde;5-(1-methylimidazol-2-yl)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazolidin-2-one;1-(1-methylimidazol-2-yl)-2-nitroethanol;5-(1-methylimidazol-2-yl)-1,3-oxazolidin-2-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate
• PubChem CID: 158413529
• Molecular Formula: C85H100F6IN25O19
• Molecular Weight: 2016.78 g/mol
• Exact Mass: 2015.66
• IUPAC Name: tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[5-(1-methylimidazol-2-yl)-2-oxo-1,3-oxazolidin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-methylimidazole-2-carbaldehyde;5-(1-methylimidazol-2-yl)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazolidin-2-one;1-(1-methylimidazol-2-yl)-2-nitroethanol;5-(1-methylimidazol-2-yl)-1,3-oxazolidin-2-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate
• SMILES: C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(c4nccn4C)OC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3CC(c4nccn4C)OC3=O)c2CN1C(=O)OC(C)(C)C.C[N+](=O)[O-].Cn1ccnc1C(O)C[N+](=O)[O-].Cn1ccnc1C1CNC(=O)O1.Cn1ccnc1C=O.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1
• InChI: InChI=1S/C22H21F3N6O3.C19H26N6O4.C13H8F3NO2.C12H18IN3O2.C7H9N3O2.C6H9N3O3.C5H6N2O.CH3NO2/c1-12-9-31-17(10-29(12)19(32)7-13-5-14(23)20(25)15(24)6-13)16(8-27-31)30-11-18(34-22(30)33)21-26-3-4-28(21)2;1-12-9-25-14(10-23(12)18(27)29-19(2,3)4)13(8-21-25)24-11-15(28-17(24)26)16-20-6-7-22(16)5;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;1-10-3-2-8-6(10)5-4-9-7(11)12-5;1-8-3-2-7-6(8)5(10)4-9(11)12;1-7-3-2-6-5(7)4-8;1-2(3)4/h3-6,8,12,18H,7,9-11H2,1-2H3;6-8,12,15H,9-11H2,1-5H3;1-7H,(H,17,18);5,8H,6-7H2,1-4H3;2-3,5H,4H2,1H3,(H,9,11);2-3,5,10H,4H2,1H3;2-4H,1H3;1H3/t12-,18?;12-,15?;;8-;;;;/m00.0..../s1
• InChIKey: GZPGVVXFFFRXBR-KNZIOXADSA-N
• XLogP: 11.56
• TPSA: 481.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 35
• Rotatable Bonds: 13
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2016.78
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[5-(1-methylimidazol-2-yl)-2-oxo-1,3-oxazolidin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-methylimidazole-2-carbaldehyde;5-(1-methylimidazol-2-yl)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazolidin-2-one;1-(1-methylimidazol-2-yl)-2-nitroethanol;5-(1-methylimidazol-2-yl)-1,3-oxazolidin-2-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The IUPAC name of tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[5-(1-methylimidazol-2-yl)-2-oxo-1,3-oxazolidin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-methylimidazole-2-carbaldehyde;5-(1-methylimidazol-2-yl)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazolidin-2-one;1-(1-methylimidazol-2-yl)-2-nitroethanol;5-(1-methylimidazol-2-yl)-1,3-oxazolidin-2-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate (CID 158413529) is tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[5-(1-methylimidazol-2-yl)-2-oxo-1,3-oxazolidin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-methylimidazole-2-carbaldehyde;5-(1-methylimidazol-2-yl)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazolidin-2-one;1-(1-methylimidazol-2-yl)-2-nitroethanol;5-(1-methylimidazol-2-yl)-1,3-oxazolidin-2-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate.

What is the SMILES notation for tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[5-(1-methylimidazol-2-yl)-2-oxo-1,3-oxazolidin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-methylimidazole-2-carbaldehyde;5-(1-methylimidazol-2-yl)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazolidin-2-one;1-(1-methylimidazol-2-yl)-2-nitroethanol;5-(1-methylimidazol-2-yl)-1,3-oxazolidin-2-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The canonical SMILES for tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[5-(1-methylimidazol-2-yl)-2-oxo-1,3-oxazolidin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-methylimidazole-2-carbaldehyde;5-(1-methylimidazol-2-yl)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazolidin-2-one;1-(1-methylimidazol-2-yl)-2-nitroethanol;5-(1-methylimidazol-2-yl)-1,3-oxazolidin-2-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate is C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(c4nccn4C)OC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3CC(c4nccn4C)OC3=O)c2CN1C(=O)OC(C)(C)C.C[N+](=O)[O-].Cn1ccnc1C(O)C[N+](=O)[O-].Cn1ccnc1C1CNC(=O)O1.Cn1ccnc1C=O.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1.

What is the InChIKey of tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[5-(1-methylimidazol-2-yl)-2-oxo-1,3-oxazolidin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-methylimidazole-2-carbaldehyde;5-(1-methylimidazol-2-yl)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazolidin-2-one;1-(1-methylimidazol-2-yl)-2-nitroethanol;5-(1-methylimidazol-2-yl)-1,3-oxazolidin-2-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The InChIKey is GZPGVVXFFFRXBR-KNZIOXADSA-N. The full InChI is InChI=1S/C22H21F3N6O3.C19H26N6O4.C13H8F3NO2.C12H18IN3O2.C7H9N3O2.C6H9N3O3.C5H6N2O.CH3NO2/c1-12-9-31-17(10-29(12)19(32)7-13-5-14(23)20(25)15(24)6-13)16(8-27-31)30-11-18(34-22(30)33)21-26-3-4-28(21)2;1-12-9-25-14(10-23(12)18(27)29-19(2,3)4)13(8-21-25)24-11-15(28-17(24)26)16-20-6-7-22(16)5;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;1-10-3-2-8-6(10)5-4-9-7(11)12-5;1-8-3-2-7-6(8)5(10)4-9(11)12;1-7-3-2-6-5(7)4-8;1-2(3)4/h3-6,8,12,18H,7,9-11H2,1-2H3;6-8,12,15H,9-11H2,1-5H3;1-7H,(H,17,18);5,8H,6-7H2,1-4H3;2-3,5H,4H2,1H3,(H,9,11);2-3,5,10H,4H2,1H3;2-4H,1H3;1H3/t12-,18?;12-,15?;;8-;;;;/m00.0..../s1.

What are the key properties of tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[5-(1-methylimidazol-2-yl)-2-oxo-1,3-oxazolidin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-methylimidazole-2-carbaldehyde;5-(1-methylimidazol-2-yl)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazolidin-2-one;1-(1-methylimidazol-2-yl)-2-nitroethanol;5-(1-methylimidazol-2-yl)-1,3-oxazolidin-2-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate?

tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[5-(1-methylimidazol-2-yl)-2-oxo-1,3-oxazolidin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-methylimidazole-2-carbaldehyde;5-(1-methylimidazol-2-yl)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazolidin-2-one;1-(1-methylimidazol-2-yl)-2-nitroethanol;5-(1-methylimidazol-2-yl)-1,3-oxazolidin-2-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate has a molecular weight of 2016.78 g/mol, XLogP of 11.56, 13 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[5-(1-methylimidazol-2-yl)-2-oxo-1,3-oxazolidin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-methylimidazole-2-carbaldehyde;5-(1-methylimidazol-2-yl)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-oxazolidin-2-one;1-(1-methylimidazol-2-yl)-2-nitroethanol;5-(1-methylimidazol-2-yl)-1,3-oxazolidin-2-one;nitromethane;phenyl N-(3,4,5-trifluorophenyl)carbamate is sourced from PubChem (CID 158413529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).