tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2-methoxycarbonylanilino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodocopper;methyl 2-aminobenzoate;methyl 2-[(5-oxopyrrolidin-3-yl)amino]benzoate;2-[[1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;2-[[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;phenyl 2-(3,4,5-trifluorophenyl)acetate;pyrrolidine-2,4-dione

C117H130CuF6I2N23O23 — CID 160919220

About tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2-methoxycarbonylanilino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodocopper;methyl 2-aminobenzoate;methyl 2-[(5-oxopyrrolidin-3-yl)amino]benzoate;2-[[1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;2-[[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;phenyl 2-(3,4,5-trifluorophenyl)acetate;pyrrolidine-2,4-dione

tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2-methoxycarbonylanilino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodocopper;methyl 2-aminobenzoate;methyl 2-[(5-oxopyrrolidin-3-yl)amino]benzoate;2-[[1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;2-[[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;phenyl 2-(3,4,5-trifluorophenyl)acetate;pyrrolidine-2,4-dione (PubChem CID 160919220) has the molecular formula C117H130CuF6I2N23O23 and a molecular weight of 2657.81 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)-3-[4-(2-methoxycarbonylanilino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodocopper;methyl 2-aminobenzoate;methyl 2-[(5-oxopyrrolidin-3-yl)amino]benzoate;2-[[1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;2-[[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;phenyl 2-(3,4,5-trifluorophenyl)acetate;pyrrolidine-2,4-dione.

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)-3-[4-(2-methoxycarbonylanilino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodocopper;methyl 2-aminobenzoate;methyl 2-[(5-oxopyrrolidin-3-yl)amino]benzoate;2-[[1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;2-[[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;phenyl 2-(3,4,5-trifluorophenyl)acetate;pyrrolidine-2,4-dione
• PubChem CID: 160919220
• Molecular Formula: C117H130CuF6I2N23O23
• Molecular Weight: 2657.81 g/mol
• Exact Mass: 2655.70
• IUPAC Name: tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2-methoxycarbonylanilino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodocopper;methyl 2-aminobenzoate;methyl 2-[(5-oxopyrrolidin-3-yl)amino]benzoate;2-[[1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;2-[[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;phenyl 2-(3,4,5-trifluorophenyl)acetate;pyrrolidine-2,4-dione
• SMILES: COC(=O)c1ccccc1N.COC(=O)c1ccccc1NC1CC(=O)N(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)C1.COC(=O)c1ccccc1NC1CNC(=O)C1.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(Nc4ccccc4C(=O)O)CC3=O)c2CN1.C[C@H]1Cn2ncc(N3CC(Nc4ccccc4C(=O)O)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.O=C(Cc1cc(F)c(F)c(F)c1)Oc1ccccc1.O=C1CNC(=O)C1.[Cu]I
• InChI: InChI=1S/C25H23F3N6O4.C24H31N5O5.C18H21N5O3.C14H9F3O2.C12H18IN3O2.C12H14N2O3.C8H9NO2.C4H5NO2.Cu.HI/c1-13-10-34-21(12-32(13)25(38)31-14-6-17(26)23(28)18(27)7-14)20(9-29-34)33-11-15(8-22(33)35)30-19-5-3-2-4-16(19)24(36)37;1-15-12-29-20(14-27(15)23(32)34-24(2,3)4)19(11-25-29)28-13-16(10-21(28)30)26-18-9-7-6-8-17(18)22(31)33-5;1-11-9-23-16(7-19-11)15(8-20-23)22-10-12(6-17(22)24)21-14-5-3-2-4-13(14)18(25)26;15-11-6-9(7-12(16)14(11)17)8-13(18)19-10-4-2-1-3-5-10;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;1-17-12(16)9-4-2-3-5-10(9)14-8-6-11(15)13-7-8;1-11-8(10)6-4-2-3-5-7(6)9;6-3-1-4(7)5-2-3;;/h2-7,9,13,15,30H,8,10-12H2,1H3,(H,31,38)(H,36,37);6-9,11,15-16,26H,10,12-14H2,1-5H3;2-5,8,11-12,19,21H,6-7,9-10H2,1H3,(H,25,26);1-7H,8H2;5,8H,6-7H2,1-4H3;2-5,8,14H,6-7H2,1H3,(H,13,15);2-5H,9H2,1H3;1-2H2,(H,5,7);;1H/q;;;;;;;;+1;/p-1/t13-,15?;15-,16?;11-,12?;;8-;;;;;/m000.0...../s1
• InChIKey: SRURKPHLGNALLO-JYUIGRHESA-M
• XLogP: 15.64
• TPSA: 564.87 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 20
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2657.81
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

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': 'iodine', '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)-3-[4-(2-methoxycarbonylanilino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodocopper;methyl 2-aminobenzoate;methyl 2-[(5-oxopyrrolidin-3-yl)amino]benzoate;2-[[1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;2-[[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;phenyl 2-(3,4,5-trifluorophenyl)acetate;pyrrolidine-2,4-dione?

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)-3-[4-(2-methoxycarbonylanilino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodocopper;methyl 2-aminobenzoate;methyl 2-[(5-oxopyrrolidin-3-yl)amino]benzoate;2-[[1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;2-[[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;phenyl 2-(3,4,5-trifluorophenyl)acetate;pyrrolidine-2,4-dione (CID 160919220) is tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2-methoxycarbonylanilino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodocopper;methyl 2-aminobenzoate;methyl 2-[(5-oxopyrrolidin-3-yl)amino]benzoate;2-[[1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;2-[[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;phenyl 2-(3,4,5-trifluorophenyl)acetate;pyrrolidine-2,4-dione.

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)-3-[4-(2-methoxycarbonylanilino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodocopper;methyl 2-aminobenzoate;methyl 2-[(5-oxopyrrolidin-3-yl)amino]benzoate;2-[[1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;2-[[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;phenyl 2-(3,4,5-trifluorophenyl)acetate;pyrrolidine-2,4-dione?

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)-3-[4-(2-methoxycarbonylanilino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodocopper;methyl 2-aminobenzoate;methyl 2-[(5-oxopyrrolidin-3-yl)amino]benzoate;2-[[1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;2-[[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;phenyl 2-(3,4,5-trifluorophenyl)acetate;pyrrolidine-2,4-dione is COC(=O)c1ccccc1N.COC(=O)c1ccccc1NC1CC(=O)N(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)C1.COC(=O)c1ccccc1NC1CNC(=O)C1.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(Nc4ccccc4C(=O)O)CC3=O)c2CN1.C[C@H]1Cn2ncc(N3CC(Nc4ccccc4C(=O)O)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.O=C(Cc1cc(F)c(F)c(F)c1)Oc1ccccc1.O=C1CNC(=O)C1.[Cu]I.

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)-3-[4-(2-methoxycarbonylanilino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodocopper;methyl 2-aminobenzoate;methyl 2-[(5-oxopyrrolidin-3-yl)amino]benzoate;2-[[1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;2-[[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;phenyl 2-(3,4,5-trifluorophenyl)acetate;pyrrolidine-2,4-dione?

The InChIKey is SRURKPHLGNALLO-JYUIGRHESA-M. The full InChI is InChI=1S/C25H23F3N6O4.C24H31N5O5.C18H21N5O3.C14H9F3O2.C12H18IN3O2.C12H14N2O3.C8H9NO2.C4H5NO2.Cu.HI/c1-13-10-34-21(12-32(13)25(38)31-14-6-17(26)23(28)18(27)7-14)20(9-29-34)33-11-15(8-22(33)35)30-19-5-3-2-4-16(19)24(36)37;1-15-12-29-20(14-27(15)23(32)34-24(2,3)4)19(11-25-29)28-13-16(10-21(28)30)26-18-9-7-6-8-17(18)22(31)33-5;1-11-9-23-16(7-19-11)15(8-20-23)22-10-12(6-17(22)24)21-14-5-3-2-4-13(14)18(25)26;15-11-6-9(7-12(16)14(11)17)8-13(18)19-10-4-2-1-3-5-10;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;1-17-12(16)9-4-2-3-5-10(9)14-8-6-11(15)13-7-8;1-11-8(10)6-4-2-3-5-7(6)9;6-3-1-4(7)5-2-3;;/h2-7,9,13,15,30H,8,10-12H2,1H3,(H,31,38)(H,36,37);6-9,11,15-16,26H,10,12-14H2,1-5H3;2-5,8,11-12,19,21H,6-7,9-10H2,1H3,(H,25,26);1-7H,8H2;5,8H,6-7H2,1-4H3;2-5,8,14H,6-7H2,1H3,(H,13,15);2-5H,9H2,1H3;1-2H2,(H,5,7);;1H/q;;;;;;;;+1;/p-1/t13-,15?;15-,16?;11-,12?;;8-;;;;;/m000.0...../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)-3-[4-(2-methoxycarbonylanilino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodocopper;methyl 2-aminobenzoate;methyl 2-[(5-oxopyrrolidin-3-yl)amino]benzoate;2-[[1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;2-[[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;phenyl 2-(3,4,5-trifluorophenyl)acetate;pyrrolidine-2,4-dione?

tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(2-methoxycarbonylanilino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodocopper;methyl 2-aminobenzoate;methyl 2-[(5-oxopyrrolidin-3-yl)amino]benzoate;2-[[1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;2-[[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;phenyl 2-(3,4,5-trifluorophenyl)acetate;pyrrolidine-2,4-dione has a molecular weight of 2657.81 g/mol, XLogP of 15.64, 20 rotatable bonds, 11 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)-3-[4-(2-methoxycarbonylanilino)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodocopper;methyl 2-aminobenzoate;methyl 2-[(5-oxopyrrolidin-3-yl)amino]benzoate;2-[[1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;2-[[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]amino]benzoic acid;phenyl 2-(3,4,5-trifluorophenyl)acetate;pyrrolidine-2,4-dione is sourced from PubChem (CID 160919220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).