tert-butyl (6S)-3-(3-hydroxy-2-oxopyrrolidin-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;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxypyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate

C63H77Cl2F2IN14O13 — CID 157362015

About tert-butyl (6S)-3-(3-hydroxy-2-oxopyrrolidin-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;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxypyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate

tert-butyl (6S)-3-(3-hydroxy-2-oxopyrrolidin-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;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxypyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate (PubChem CID 157362015) has the molecular formula C63H77Cl2F2IN14O13 and a molecular weight of 1474.20 g/mol. Its IUPAC name is tert-butyl (6S)-3-(3-hydroxy-2-oxopyrrolidin-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;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxypyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl (6S)-3-(3-hydroxy-2-oxopyrrolidin-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;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxypyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate
• PubChem CID: 157362015
• Molecular Formula: C63H77Cl2F2IN14O13
• Molecular Weight: 1474.20 g/mol
• Exact Mass: 1472.42
• IUPAC Name: tert-butyl (6S)-3-(3-hydroxy-2-oxopyrrolidin-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;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxypyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate
• SMILES: C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CCC(O)C3=O)c2CN1C(=O)Nc1ccc(F)c(Cl)c1.C[C@H]1Cn2ncc(N3CCC(O)C3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1ccc(F)c(Cl)c1)Oc1ccccc1.O=C1NCCC1O
• InChI: InChI=1S/C18H19ClFN5O3.C16H24N4O4.C13H9ClFNO2.C12H18IN3O2.C4H7NO2/c1-10-8-25-15(14(7-21-25)23-5-4-16(26)17(23)27)9-24(10)18(28)22-11-2-3-13(20)12(19)6-11;1-10-8-20-12(9-19(10)15(23)24-16(2,3)4)11(7-17-20)18-6-5-13(21)14(18)22;14-11-8-9(6-7-12(11)15)16-13(17)18-10-4-2-1-3-5-10;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;6-3-1-2-5-4(3)7/h2-3,6-7,10,16,26H,4-5,8-9H2,1H3,(H,22,28);7,10,13,21H,5-6,8-9H2,1-4H3;1-8H,(H,16,17);5,8H,6-7H2,1-4H3;3,6H,1-2H2,(H,5,7)/t10-,16?;10-,13?;;8-;/m00.0./s1
• InChIKey: BITBXBACUBUTAT-KVLLJZOESA-N
• XLogP: 8.91
• TPSA: 313.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 5
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1474.20
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-(3-hydroxy-2-oxopyrrolidin-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;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxypyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate?

The IUPAC name of tert-butyl (6S)-3-(3-hydroxy-2-oxopyrrolidin-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;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxypyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate (CID 157362015) is tert-butyl (6S)-3-(3-hydroxy-2-oxopyrrolidin-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;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxypyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate.

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

The canonical SMILES for tert-butyl (6S)-3-(3-hydroxy-2-oxopyrrolidin-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;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxypyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate is C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CCC(O)C3=O)c2CN1C(=O)Nc1ccc(F)c(Cl)c1.C[C@H]1Cn2ncc(N3CCC(O)C3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1ccc(F)c(Cl)c1)Oc1ccccc1.O=C1NCCC1O.

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

The InChIKey is BITBXBACUBUTAT-KVLLJZOESA-N. The full InChI is InChI=1S/C18H19ClFN5O3.C16H24N4O4.C13H9ClFNO2.C12H18IN3O2.C4H7NO2/c1-10-8-25-15(14(7-21-25)23-5-4-16(26)17(23)27)9-24(10)18(28)22-11-2-3-13(20)12(19)6-11;1-10-8-20-12(9-19(10)15(23)24-16(2,3)4)11(7-17-20)18-6-5-13(21)14(18)22;14-11-8-9(6-7-12(11)15)16-13(17)18-10-4-2-1-3-5-10;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;6-3-1-2-5-4(3)7/h2-3,6-7,10,16,26H,4-5,8-9H2,1H3,(H,22,28);7,10,13,21H,5-6,8-9H2,1-4H3;1-8H,(H,16,17);5,8H,6-7H2,1-4H3;3,6H,1-2H2,(H,5,7)/t10-,16?;10-,13?;;8-;/m00.0./s1.

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

tert-butyl (6S)-3-(3-hydroxy-2-oxopyrrolidin-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;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxypyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate has a molecular weight of 1474.20 g/mol, XLogP of 8.91, 5 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-(3-hydroxy-2-oxopyrrolidin-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;(6S)-N-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;3-hydroxypyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate is sourced from PubChem (CID 157362015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).