tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodomethane;(6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate

C66H81F6IN14O13 — CID 160715020

About tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodomethane;(6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate

tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodomethane;(6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate (PubChem CID 160715020) has the molecular formula C66H81F6IN14O13 and a molecular weight of 1519.35 g/mol. Its IUPAC name is tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodomethane;(6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodomethane;(6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate
• PubChem CID: 160715020
• Molecular Formula: C66H81F6IN14O13
• Molecular Weight: 1519.35 g/mol
• Exact Mass: 1518.51
• IUPAC Name: tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodomethane;(6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate
• SMILES: CI.CO[C@H]1CC(=O)N(c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)[C@@H](C)C3)C1.CO[C@H]1CC(=O)N(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)C1.C[C@H]1Cn2ncc(N3C[C@@H](O)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1
• InChI: InChI=1S/C19H20F3N5O3.C17H26N4O4.C16H24N4O4.C13H8F3NO2.CH3I/c1-10-7-27-16(15(6-23-27)26-8-12(30-2)5-17(26)28)9-25(10)19(29)24-11-3-13(20)18(22)14(21)4-11;1-11-8-21-14(10-19(11)16(23)25-17(2,3)4)13(7-18-21)20-9-12(24-5)6-15(20)22;1-10-7-20-13(9-18(10)15(23)24-16(2,3)4)12(6-17-20)19-8-11(21)5-14(19)22;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9;1-2/h3-4,6,10,12H,5,7-9H2,1-2H3,(H,24,29);7,11-12H,6,8-10H2,1-5H3;6,10-11,21H,5,7-9H2,1-4H3;1-7H,(H,17,18);1H3/t10-,12-;11-,12-;10-,11-;;/m000../s1
• InChIKey: RSIWQBCPSJZSLK-PDWFNZRQSA-N
• XLogP: 10.15
• TPSA: 282.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1519.35
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodomethane;(6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The IUPAC name of tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodomethane;(6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate (CID 160715020) is tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodomethane;(6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate.

What is the SMILES notation for tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodomethane;(6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The canonical SMILES for tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodomethane;(6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate is CI.CO[C@H]1CC(=O)N(c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)[C@@H](C)C3)C1.CO[C@H]1CC(=O)N(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)C1.C[C@H]1Cn2ncc(N3C[C@@H](O)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1.

What is the InChIKey of tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodomethane;(6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The InChIKey is RSIWQBCPSJZSLK-PDWFNZRQSA-N. The full InChI is InChI=1S/C19H20F3N5O3.C17H26N4O4.C16H24N4O4.C13H8F3NO2.CH3I/c1-10-7-27-16(15(6-23-27)26-8-12(30-2)5-17(26)28)9-25(10)19(29)24-11-3-13(20)18(22)14(21)4-11;1-11-8-21-14(10-19(11)16(23)25-17(2,3)4)13(7-18-21)20-9-12(24-5)6-15(20)22;1-10-7-20-13(9-18(10)15(23)24-16(2,3)4)12(6-17-20)19-8-11(21)5-14(19)22;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9;1-2/h3-4,6,10,12H,5,7-9H2,1-2H3,(H,24,29);7,11-12H,6,8-10H2,1-5H3;6,10-11,21H,5,7-9H2,1-4H3;1-7H,(H,17,18);1H3/t10-,12-;11-,12-;10-,11-;;/m000../s1.

What are the key properties of tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodomethane;(6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate?

tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodomethane;(6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate has a molecular weight of 1519.35 g/mol, XLogP of 10.15, 8 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;iodomethane;(6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate is sourced from PubChem (CID 160715020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).