tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethyl 3-cyano-2-oxo-3-phenylpropanoate;(6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxy-4-phenylpyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate

C93H98F6IN15O16 — CID 160723742

About tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethyl 3-cyano-2-oxo-3-phenylpropanoate;(6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxy-4-phenylpyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate

tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethyl 3-cyano-2-oxo-3-phenylpropanoate;(6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxy-4-phenylpyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate (PubChem CID 160723742) has the molecular formula C93H98F6IN15O16 and a molecular weight of 1922.79 g/mol. Its IUPAC name is tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethyl 3-cyano-2-oxo-3-phenylpropanoate;(6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxy-4-phenylpyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethyl 3-cyano-2-oxo-3-phenylpropanoate;(6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxy-4-phenylpyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate
• PubChem CID: 160723742
• Molecular Formula: C93H98F6IN15O16
• Molecular Weight: 1922.79 g/mol
• Exact Mass: 1921.63
• IUPAC Name: tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethyl 3-cyano-2-oxo-3-phenylpropanoate;(6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxy-4-phenylpyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate
• SMILES: CCOC(=O)C(=O)C(C#N)c1ccccc1.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(c4ccccc4)C(O)C3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3CC(c4ccccc4)C(O)C3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1.O=C1NCC(c2ccccc2)C1O
• InChI: InChI=1S/C24H22F3N5O3.C22H28N4O4.C13H8F3NO2.C12H18IN3O2.C12H11NO3.C10H11NO2/c1-13-10-32-20(12-30(13)24(35)29-15-7-17(25)21(27)18(26)8-15)19(9-28-32)31-11-16(22(33)23(31)34)14-5-3-2-4-6-14;1-14-11-26-18(13-24(14)21(29)30-22(2,3)4)17(10-23-26)25-12-16(19(27)20(25)28)15-8-6-5-7-9-15;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;1-2-16-12(15)11(14)10(8-13)9-6-4-3-5-7-9;12-9-8(6-11-10(9)13)7-4-2-1-3-5-7/h2-9,13,16,22,33H,10-12H2,1H3,(H,29,35);5-10,14,16,19,27H,11-13H2,1-4H3;1-7H,(H,17,18);5,8H,6-7H2,1-4H3;3-7,10H,2H2,1H3;1-5,8-9,12H,6H2,(H,11,13)/t13-,16?,22?;14-,16?,19?;;8-;;/m00.0../s1
• InChIKey: RTKXJVULRMGANK-GXDXWMMVSA-N
• XLogP: 13.77
• TPSA: 380.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1922.79
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethyl 3-cyano-2-oxo-3-phenylpropanoate;(6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxy-4-phenylpyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The IUPAC name of tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethyl 3-cyano-2-oxo-3-phenylpropanoate;(6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxy-4-phenylpyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate (CID 160723742) is tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethyl 3-cyano-2-oxo-3-phenylpropanoate;(6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxy-4-phenylpyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate.

What is the SMILES notation for tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethyl 3-cyano-2-oxo-3-phenylpropanoate;(6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxy-4-phenylpyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The canonical SMILES for tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethyl 3-cyano-2-oxo-3-phenylpropanoate;(6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxy-4-phenylpyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate is CCOC(=O)C(=O)C(C#N)c1ccccc1.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(c4ccccc4)C(O)C3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3CC(c4ccccc4)C(O)C3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1.O=C1NCC(c2ccccc2)C1O.

What is the InChIKey of tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethyl 3-cyano-2-oxo-3-phenylpropanoate;(6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxy-4-phenylpyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The InChIKey is RTKXJVULRMGANK-GXDXWMMVSA-N. The full InChI is InChI=1S/C24H22F3N5O3.C22H28N4O4.C13H8F3NO2.C12H18IN3O2.C12H11NO3.C10H11NO2/c1-13-10-32-20(12-30(13)24(35)29-15-7-17(25)21(27)18(26)8-15)19(9-28-32)31-11-16(22(33)23(31)34)14-5-3-2-4-6-14;1-14-11-26-18(13-24(14)21(29)30-22(2,3)4)17(10-23-26)25-12-16(19(27)20(25)28)15-8-6-5-7-9-15;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;1-2-16-12(15)11(14)10(8-13)9-6-4-3-5-7-9;12-9-8(6-11-10(9)13)7-4-2-1-3-5-7/h2-9,13,16,22,33H,10-12H2,1H3,(H,29,35);5-10,14,16,19,27H,11-13H2,1-4H3;1-7H,(H,17,18);5,8H,6-7H2,1-4H3;3-7,10H,2H2,1H3;1-5,8-9,12H,6H2,(H,11,13)/t13-,16?,22?;14-,16?,19?;;8-;;/m00.0../s1.

What are the key properties of tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethyl 3-cyano-2-oxo-3-phenylpropanoate;(6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxy-4-phenylpyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate?

tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethyl 3-cyano-2-oxo-3-phenylpropanoate;(6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxy-4-phenylpyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate has a molecular weight of 1922.79 g/mol, XLogP of 13.77, 12 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethyl 3-cyano-2-oxo-3-phenylpropanoate;(6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxy-4-phenylpyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate is sourced from PubChem (CID 160723742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).