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

C69H89Cl2F2IN14O10 — CID 158699211

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

tert-butyl (6S)-3-(4,4-dimethyl-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-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate (PubChem CID 158699211) has the molecular formula C69H89Cl2F2IN14O10 and a molecular weight of 1510.36 g/mol. Its IUPAC name is tert-butyl (6S)-3-(4,4-dimethyl-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-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl (6S)-3-(4,4-dimethyl-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-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate
• PubChem CID: 158699211
• Molecular Formula: C69H89Cl2F2IN14O10
• Molecular Weight: 1510.36 g/mol
• Exact Mass: 1508.53
• IUPAC Name: tert-butyl (6S)-3-(4,4-dimethyl-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-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate
• SMILES: CC1(C)CNC(=O)C1.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(C)(C)CC3=O)c2CN1C(=O)Nc1ccc(F)c(Cl)c1.C[C@H]1Cn2ncc(N3CC(C)(C)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1ccc(F)c(Cl)c1)Oc1ccccc1
• InChI: InChI=1S/C20H23ClFN5O2.C18H28N4O3.C13H9ClFNO2.C12H18IN3O2.C6H11NO/c1-12-9-27-17(16(8-23-27)26-11-20(2,3)7-18(26)28)10-25(12)19(29)24-13-4-5-15(22)14(21)6-13;1-12-9-22-14(10-20(12)16(24)25-17(2,3)4)13(8-19-22)21-11-18(5,6)7-15(21)23;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;1-6(2)3-5(8)7-4-6/h4-6,8,12H,7,9-11H2,1-3H3,(H,24,29);8,12H,7,9-11H2,1-6H3;1-8H,(H,16,17);5,8H,6-7H2,1-4H3;3-4H2,1-2H3,(H,7,8)/t2*12-;;8-;/m00.0./s1
• InChIKey: IHIAHWPEEGILAB-BOKJOFCOSA-N
• XLogP: 13.91
• TPSA: 252.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1510.36
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (6S)-3-(4,4-dimethyl-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-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate (CID 158699211) is tert-butyl (6S)-3-(4,4-dimethyl-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-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate.

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

The canonical SMILES for tert-butyl (6S)-3-(4,4-dimethyl-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-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate is CC1(C)CNC(=O)C1.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(C)(C)CC3=O)c2CN1C(=O)Nc1ccc(F)c(Cl)c1.C[C@H]1Cn2ncc(N3CC(C)(C)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1ccc(F)c(Cl)c1)Oc1ccccc1.

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

The InChIKey is IHIAHWPEEGILAB-BOKJOFCOSA-N. The full InChI is InChI=1S/C20H23ClFN5O2.C18H28N4O3.C13H9ClFNO2.C12H18IN3O2.C6H11NO/c1-12-9-27-17(16(8-23-27)26-11-20(2,3)7-18(26)28)10-25(12)19(29)24-13-4-5-15(22)14(21)6-13;1-12-9-22-14(10-20(12)16(24)25-17(2,3)4)13(8-19-22)21-11-18(5,6)7-15(21)23;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;1-6(2)3-5(8)7-4-6/h4-6,8,12H,7,9-11H2,1-3H3,(H,24,29);8,12H,7,9-11H2,1-6H3;1-8H,(H,16,17);5,8H,6-7H2,1-4H3;3-4H2,1-2H3,(H,7,8)/t2*12-;;8-;/m00.0./s1.

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

tert-butyl (6S)-3-(4,4-dimethyl-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-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate has a molecular weight of 1510.36 g/mol, XLogP of 13.91, 5 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-(4,4-dimethyl-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-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;4,4-dimethylpyrrolidin-2-one;phenyl N-(3-chloro-4-fluorophenyl)carbamate is sourced from PubChem (CID 158699211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).