tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2,5-dioxopyrrolidin-1-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[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]pyrrolidine-2,5-dione;oxolane-2,5-dione;3,4,5-trifluoroaniline

C69H82F6N16O15 — CID 158391688

About tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2,5-dioxopyrrolidin-1-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[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]pyrrolidine-2,5-dione;oxolane-2,5-dione;3,4,5-trifluoroaniline

tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2,5-dioxopyrrolidin-1-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[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]pyrrolidine-2,5-dione;oxolane-2,5-dione;3,4,5-trifluoroaniline (PubChem CID 158391688) has the molecular formula C69H82F6N16O15 and a molecular weight of 1489.50 g/mol. Its IUPAC name is tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2,5-dioxopyrrolidin-1-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[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]pyrrolidine-2,5-dione;oxolane-2,5-dione;3,4,5-trifluoroaniline.

Molecular Properties

• Compound Name: tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2,5-dioxopyrrolidin-1-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[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]pyrrolidine-2,5-dione;oxolane-2,5-dione;3,4,5-trifluoroaniline
• PubChem CID: 158391688
• Molecular Formula: C69H82F6N16O15
• Molecular Weight: 1489.50 g/mol
• Exact Mass: 1488.60
• IUPAC Name: tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2,5-dioxopyrrolidin-1-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[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]pyrrolidine-2,5-dione;oxolane-2,5-dione;3,4,5-trifluoroaniline
• SMILES: C[C@H]1Cn2ncc(N3CC(N)CC3=O)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(N4C(=O)CCC4=O)CC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3CC(N4C(=O)CCC4=O)CC3=O)c2CN1C(=O)OC(C)(C)C.Nc1cc(F)c(F)c(F)c1.O=C1CCC(=O)O1
• InChI: InChI=1S/C23H22F3N5O4.C20H27N5O5.C16H25N5O3.C6H4F3N.C4H4O3/c1-12-9-30-18(11-28(12)21(34)6-13-4-15(24)23(26)16(25)5-13)17(8-27-30)29-10-14(7-22(29)35)31-19(32)2-3-20(31)33;1-12-9-24-15(11-22(12)19(29)30-20(2,3)4)14(8-21-24)23-10-13(7-18(23)28)25-16(26)5-6-17(25)27;1-10-7-21-13(9-19(10)15(23)24-16(2,3)4)12(6-18-21)20-8-11(17)5-14(20)22;7-4-1-3(10)2-5(8)6(4)9;5-3-1-2-4(6)7-3/h4-5,8,12,14H,2-3,6-7,9-11H2,1H3;8,12-13H,5-7,9-11H2,1-4H3;6,10-11H,5,7-9,17H2,1-4H3;1-2H,10H2;1-2H2/t12-,14?;12-,13?;10-,11?;;/m000../s1
• InChIKey: GXAQMFBLFFAARH-HHSFUSMUSA-N
• XLogP: 5.43
• TPSA: 363.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 7
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1489.50
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2,5-dioxopyrrolidin-1-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[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]pyrrolidine-2,5-dione;oxolane-2,5-dione;3,4,5-trifluoroaniline?

The IUPAC name of tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2,5-dioxopyrrolidin-1-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[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]pyrrolidine-2,5-dione;oxolane-2,5-dione;3,4,5-trifluoroaniline (CID 158391688) is tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2,5-dioxopyrrolidin-1-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[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]pyrrolidine-2,5-dione;oxolane-2,5-dione;3,4,5-trifluoroaniline.

What is the SMILES notation for tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2,5-dioxopyrrolidin-1-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[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]pyrrolidine-2,5-dione;oxolane-2,5-dione;3,4,5-trifluoroaniline?

The canonical SMILES for tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2,5-dioxopyrrolidin-1-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[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]pyrrolidine-2,5-dione;oxolane-2,5-dione;3,4,5-trifluoroaniline is C[C@H]1Cn2ncc(N3CC(N)CC3=O)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(N4C(=O)CCC4=O)CC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3CC(N4C(=O)CCC4=O)CC3=O)c2CN1C(=O)OC(C)(C)C.Nc1cc(F)c(F)c(F)c1.O=C1CCC(=O)O1.

What is the InChIKey of tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2,5-dioxopyrrolidin-1-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[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]pyrrolidine-2,5-dione;oxolane-2,5-dione;3,4,5-trifluoroaniline?

The InChIKey is GXAQMFBLFFAARH-HHSFUSMUSA-N. The full InChI is InChI=1S/C23H22F3N5O4.C20H27N5O5.C16H25N5O3.C6H4F3N.C4H4O3/c1-12-9-30-18(11-28(12)21(34)6-13-4-15(24)23(26)16(25)5-13)17(8-27-30)29-10-14(7-22(29)35)31-19(32)2-3-20(31)33;1-12-9-24-15(11-22(12)19(29)30-20(2,3)4)14(8-21-24)23-10-13(7-18(23)28)25-16(26)5-6-17(25)27;1-10-7-21-13(9-19(10)15(23)24-16(2,3)4)12(6-18-21)20-8-11(17)5-14(20)22;7-4-1-3(10)2-5(8)6(4)9;5-3-1-2-4(6)7-3/h4-5,8,12,14H,2-3,6-7,9-11H2,1H3;8,12-13H,5-7,9-11H2,1-4H3;6,10-11H,5,7-9,17H2,1-4H3;1-2H,10H2;1-2H2/t12-,14?;12-,13?;10-,11?;;/m000../s1.

What are the key properties of tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2,5-dioxopyrrolidin-1-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[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]pyrrolidine-2,5-dione;oxolane-2,5-dione;3,4,5-trifluoroaniline?

tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2,5-dioxopyrrolidin-1-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[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]pyrrolidine-2,5-dione;oxolane-2,5-dione;3,4,5-trifluoroaniline has a molecular weight of 1489.50 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2,5-dioxopyrrolidin-1-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[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]pyrrolidine-2,5-dione;oxolane-2,5-dione;3,4,5-trifluoroaniline is sourced from PubChem (CID 158391688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).