lithium;tert-butyl (6S)-3-iodo-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;methyl 1-[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylate;methyl 5-oxopyrrolidine-3-carboxylate;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydroxide;hydrate

C69H86Cl2F2ILiN14O18 — CID 161273019

About lithium;tert-butyl (6S)-3-iodo-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;methyl 1-[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylate;methyl 5-oxopyrrolidine-3-carboxylate;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydroxide;hydrate

lithium;tert-butyl (6S)-3-iodo-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;methyl 1-[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylate;methyl 5-oxopyrrolidine-3-carboxylate;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydroxide;hydrate (PubChem CID 161273019) has the molecular formula C69H86Cl2F2ILiN14O18 and a molecular weight of 1642.27 g/mol. Its IUPAC name is lithium;tert-butyl (6S)-3-iodo-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;methyl 1-[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylate;methyl 5-oxopyrrolidine-3-carboxylate;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;tert-butyl (6S)-3-iodo-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;methyl 1-[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylate;methyl 5-oxopyrrolidine-3-carboxylate;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydroxide;hydrate
• PubChem CID: 161273019
• Molecular Formula: C69H86Cl2F2ILiN14O18
• Molecular Weight: 1642.27 g/mol
• Exact Mass: 1640.48
• IUPAC Name: lithium;tert-butyl (6S)-3-iodo-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;methyl 1-[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylate;methyl 5-oxopyrrolidine-3-carboxylate;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydroxide;hydrate
• SMILES: COC(=O)C1CC(=O)N(c2cnn3c2CN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H](C)C3)C1.COC(=O)C1CC(=O)N(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)C1.COC(=O)C1CNC(=O)C1.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.O.O=C(Nc1ccc(F)c(Cl)c1)Oc1ccccc1.[Li+].[OH-]
• InChI: InChI=1S/C20H21ClFN5O4.C18H26N4O5.C13H9ClFNO2.C12H18IN3O2.C6H9NO3.Li.2H2O/c1-11-8-27-17(10-25(11)20(30)24-13-3-4-15(22)14(21)6-13)16(7-23-27)26-9-12(5-18(26)28)19(29)31-2;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;14-11-8-9(6-7-12(11)15)16-13(17)18-10-4-2-1-3-5-10;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;1-10-6(9)4-2-5(8)7-3-4;;;/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,24,30);7,11-12H,6,8-10H2,1-5H3;1-8H,(H,16,17);5,8H,6-7H2,1-4H3;4H,2-3H2,1H3,(H,7,8);;2*1H2/q;;;;;+1;;/p-1/t2*11-,12?;;8-;;;;/m00.0..../s1
• InChIKey: KGWXTEFJGWMOKK-QKVPZXAWSA-M
• XLogP: 6.20
• TPSA: 393.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 8
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1642.27
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl (6S)-3-iodo-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;methyl 1-[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylate;methyl 5-oxopyrrolidine-3-carboxylate;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydroxide;hydrate?

The IUPAC name of lithium;tert-butyl (6S)-3-iodo-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;methyl 1-[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylate;methyl 5-oxopyrrolidine-3-carboxylate;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydroxide;hydrate (CID 161273019) is lithium;tert-butyl (6S)-3-iodo-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;methyl 1-[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylate;methyl 5-oxopyrrolidine-3-carboxylate;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydroxide;hydrate.

What is the SMILES notation for lithium;tert-butyl (6S)-3-iodo-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;methyl 1-[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylate;methyl 5-oxopyrrolidine-3-carboxylate;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydroxide;hydrate?

The canonical SMILES for lithium;tert-butyl (6S)-3-iodo-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;methyl 1-[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylate;methyl 5-oxopyrrolidine-3-carboxylate;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydroxide;hydrate is COC(=O)C1CC(=O)N(c2cnn3c2CN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H](C)C3)C1.COC(=O)C1CC(=O)N(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)C1.COC(=O)C1CNC(=O)C1.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.O.O=C(Nc1ccc(F)c(Cl)c1)Oc1ccccc1.[Li+].[OH-].

What is the InChIKey of lithium;tert-butyl (6S)-3-iodo-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;methyl 1-[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylate;methyl 5-oxopyrrolidine-3-carboxylate;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydroxide;hydrate?

The InChIKey is KGWXTEFJGWMOKK-QKVPZXAWSA-M. The full InChI is InChI=1S/C20H21ClFN5O4.C18H26N4O5.C13H9ClFNO2.C12H18IN3O2.C6H9NO3.Li.2H2O/c1-11-8-27-17(10-25(11)20(30)24-13-3-4-15(22)14(21)6-13)16(7-23-27)26-9-12(5-18(26)28)19(29)31-2;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;14-11-8-9(6-7-12(11)15)16-13(17)18-10-4-2-1-3-5-10;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;1-10-6(9)4-2-5(8)7-3-4;;;/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,24,30);7,11-12H,6,8-10H2,1-5H3;1-8H,(H,16,17);5,8H,6-7H2,1-4H3;4H,2-3H2,1H3,(H,7,8);;2*1H2/q;;;;;+1;;/p-1/t2*11-,12?;;8-;;;;/m00.0..../s1.

What are the key properties of lithium;tert-butyl (6S)-3-iodo-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;methyl 1-[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylate;methyl 5-oxopyrrolidine-3-carboxylate;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydroxide;hydrate?

lithium;tert-butyl (6S)-3-iodo-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;methyl 1-[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylate;methyl 5-oxopyrrolidine-3-carboxylate;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydroxide;hydrate has a molecular weight of 1642.27 g/mol, XLogP of 6.20, 8 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;tert-butyl (6S)-3-iodo-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;methyl 1-[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylate;methyl 5-oxopyrrolidine-3-carboxylate;phenyl N-(3-chloro-4-fluorophenyl)carbamate;hydroxide;hydrate is sourced from PubChem (CID 161273019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).