sodium;tert-butyl (6S)-3-[4-[carbonochloridoyl(2-hydroxyethyl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2-hydroxyethylamino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(3-oxomorpholin-4-yl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloroacetyl chloride;hydride;4-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]morpholin-3-one;phenyl 2-(3,4,5-trifluorophenyl)acetate

C96H122Cl3F6N20NaO21 — CID 158720386

About sodium;tert-butyl (6S)-3-[4-[carbonochloridoyl(2-hydroxyethyl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2-hydroxyethylamino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(3-oxomorpholin-4-yl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloroacetyl chloride;hydride;4-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]morpholin-3-one;phenyl 2-(3,4,5-trifluorophenyl)acetate

sodium;tert-butyl (6S)-3-[4-[carbonochloridoyl(2-hydroxyethyl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2-hydroxyethylamino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(3-oxomorpholin-4-yl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloroacetyl chloride;hydride;4-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]morpholin-3-one;phenyl 2-(3,4,5-trifluorophenyl)acetate (PubChem CID 158720386) has the molecular formula C96H122Cl3F6N20NaO21 and a molecular weight of 2135.49 g/mol. Its IUPAC name is sodium;tert-butyl (6S)-3-[4-[carbonochloridoyl(2-hydroxyethyl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2-hydroxyethylamino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(3-oxomorpholin-4-yl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloroacetyl chloride;hydride;4-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]morpholin-3-one;phenyl 2-(3,4,5-trifluorophenyl)acetate.

Molecular Properties

• Compound Name: sodium;tert-butyl (6S)-3-[4-[carbonochloridoyl(2-hydroxyethyl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2-hydroxyethylamino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(3-oxomorpholin-4-yl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloroacetyl chloride;hydride;4-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]morpholin-3-one;phenyl 2-(3,4,5-trifluorophenyl)acetate
• PubChem CID: 158720386
• Molecular Formula: C96H122Cl3F6N20NaO21
• Molecular Weight: 2135.49 g/mol
• Exact Mass: 2132.80
• IUPAC Name: sodium;tert-butyl (6S)-3-[4-[carbonochloridoyl(2-hydroxyethyl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2-hydroxyethylamino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(3-oxomorpholin-4-yl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloroacetyl chloride;hydride;4-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]morpholin-3-one;phenyl 2-(3,4,5-trifluorophenyl)acetate
• SMILES: C[C@H]1Cn2ncc(N3CC(N(CCO)C(=O)Cl)CC3=O)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(N4CCOCC4=O)CC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3CC(N4CCOCC4=O)CC3=O)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(NCCO)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Cc1cc(F)c(F)c(F)c1)Oc1ccccc1.O=C(Cl)CCl.[H-].[Na+]
• InChI: InChI=1S/C23H24F3N5O4.C20H29N5O5.C19H28ClN5O5.C18H29N5O4.C14H9F3O2.C2H2Cl2O.Na.H/c1-13-9-31-19(11-29(13)20(32)6-14-4-16(24)23(26)17(25)5-14)18(8-27-31)30-10-15(7-21(30)33)28-2-3-35-12-22(28)34;1-13-9-25-16(11-23(13)19(28)30-20(2,3)4)15(8-21-25)24-10-14(7-17(24)26)22-5-6-29-12-18(22)27;1-12-9-25-15(11-23(12)18(29)30-19(2,3)4)14(8-21-25)24-10-13(7-16(24)27)22(5-6-26)17(20)28;1-12-9-23-15(11-21(12)17(26)27-18(2,3)4)14(8-20-23)22-10-13(7-16(22)25)19-5-6-24;15-11-6-9(7-12(16)14(11)17)8-13(18)19-10-4-2-1-3-5-10;3-1-2(4)5;;/h4-5,8,13,15H,2-3,6-7,9-12H2,1H3;8,13-14H,5-7,9-12H2,1-4H3;8,12-13,26H,5-7,9-11H2,1-4H3;8,12-13,19,24H,5-7,9-11H2,1-4H3;1-7H,8H2;1H2;;/q;;;;;;+1;-1/t13-,15?;13-,14?;2*12-,13?;;;;/m0000..../s1
• InChIKey: MLSZJJPDUMUPMS-SQJMVNODSA-N
• XLogP: 6.07
• TPSA: 436.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2135.49
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl (6S)-3-[4-[carbonochloridoyl(2-hydroxyethyl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2-hydroxyethylamino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(3-oxomorpholin-4-yl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloroacetyl chloride;hydride;4-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]morpholin-3-one;phenyl 2-(3,4,5-trifluorophenyl)acetate?

The IUPAC name of sodium;tert-butyl (6S)-3-[4-[carbonochloridoyl(2-hydroxyethyl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2-hydroxyethylamino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(3-oxomorpholin-4-yl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloroacetyl chloride;hydride;4-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]morpholin-3-one;phenyl 2-(3,4,5-trifluorophenyl)acetate (CID 158720386) is sodium;tert-butyl (6S)-3-[4-[carbonochloridoyl(2-hydroxyethyl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2-hydroxyethylamino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(3-oxomorpholin-4-yl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloroacetyl chloride;hydride;4-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]morpholin-3-one;phenyl 2-(3,4,5-trifluorophenyl)acetate.

What is the SMILES notation for sodium;tert-butyl (6S)-3-[4-[carbonochloridoyl(2-hydroxyethyl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2-hydroxyethylamino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(3-oxomorpholin-4-yl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloroacetyl chloride;hydride;4-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]morpholin-3-one;phenyl 2-(3,4,5-trifluorophenyl)acetate?

The canonical SMILES for sodium;tert-butyl (6S)-3-[4-[carbonochloridoyl(2-hydroxyethyl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2-hydroxyethylamino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(3-oxomorpholin-4-yl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloroacetyl chloride;hydride;4-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]morpholin-3-one;phenyl 2-(3,4,5-trifluorophenyl)acetate is C[C@H]1Cn2ncc(N3CC(N(CCO)C(=O)Cl)CC3=O)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(N4CCOCC4=O)CC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3CC(N4CCOCC4=O)CC3=O)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(NCCO)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Cc1cc(F)c(F)c(F)c1)Oc1ccccc1.O=C(Cl)CCl.[H-].[Na+].

What is the InChIKey of sodium;tert-butyl (6S)-3-[4-[carbonochloridoyl(2-hydroxyethyl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2-hydroxyethylamino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(3-oxomorpholin-4-yl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloroacetyl chloride;hydride;4-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]morpholin-3-one;phenyl 2-(3,4,5-trifluorophenyl)acetate?

The InChIKey is MLSZJJPDUMUPMS-SQJMVNODSA-N. The full InChI is InChI=1S/C23H24F3N5O4.C20H29N5O5.C19H28ClN5O5.C18H29N5O4.C14H9F3O2.C2H2Cl2O.Na.H/c1-13-9-31-19(11-29(13)20(32)6-14-4-16(24)23(26)17(25)5-14)18(8-27-31)30-10-15(7-21(30)33)28-2-3-35-12-22(28)34;1-13-9-25-16(11-23(13)19(28)30-20(2,3)4)15(8-21-25)24-10-14(7-17(24)26)22-5-6-29-12-18(22)27;1-12-9-25-15(11-23(12)18(29)30-19(2,3)4)14(8-21-25)24-10-13(7-16(24)27)22(5-6-26)17(20)28;1-12-9-23-15(11-21(12)17(26)27-18(2,3)4)14(8-20-23)22-10-13(7-16(22)25)19-5-6-24;15-11-6-9(7-12(16)14(11)17)8-13(18)19-10-4-2-1-3-5-10;3-1-2(4)5;;/h4-5,8,13,15H,2-3,6-7,9-12H2,1H3;8,13-14H,5-7,9-12H2,1-4H3;8,12-13,26H,5-7,9-11H2,1-4H3;8,12-13,19,24H,5-7,9-11H2,1-4H3;1-7H,8H2;1H2;;/q;;;;;;+1;-1/t13-,15?;13-,14?;2*12-,13?;;;;/m0000..../s1.

What are the key properties of sodium;tert-butyl (6S)-3-[4-[carbonochloridoyl(2-hydroxyethyl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2-hydroxyethylamino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(3-oxomorpholin-4-yl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloroacetyl chloride;hydride;4-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]morpholin-3-one;phenyl 2-(3,4,5-trifluorophenyl)acetate?

sodium;tert-butyl (6S)-3-[4-[carbonochloridoyl(2-hydroxyethyl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2-hydroxyethylamino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(3-oxomorpholin-4-yl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloroacetyl chloride;hydride;4-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]morpholin-3-one;phenyl 2-(3,4,5-trifluorophenyl)acetate has a molecular weight of 2135.49 g/mol, XLogP of 6.07, 18 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl (6S)-3-[4-[carbonochloridoyl(2-hydroxyethyl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2-hydroxyethylamino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(3-oxomorpholin-4-yl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloroacetyl chloride;hydride;4-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]morpholin-3-one;phenyl 2-(3,4,5-trifluorophenyl)acetate is sourced from PubChem (CID 158720386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).