tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate;4-(trifluoromethyl)pyrrolidin-2-one

C66H76F13IN16O10 — CID 157443483

About tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate;4-(trifluoromethyl)pyrrolidin-2-one

tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate;4-(trifluoromethyl)pyrrolidin-2-one (PubChem CID 157443483) has the molecular formula C66H76F13IN16O10 and a molecular weight of 1627.31 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)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate;4-(trifluoromethyl)pyrrolidin-2-one.

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)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate;4-(trifluoromethyl)pyrrolidin-2-one
• PubChem CID: 157443483
• Molecular Formula: C66H76F13IN16O10
• Molecular Weight: 1627.31 g/mol
• Exact Mass: 1626.48
• IUPAC Name: tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate;4-(trifluoromethyl)pyrrolidin-2-one
• SMILES: C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(C(F)(F)F)CC3=O)c2CN1C(=O)Nc1ccnc(C(F)F)c1.C[C@H]1Cn2ncc(N3CC(C(F)(F)F)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1ccnc(C(F)F)c1)Oc1ccccc1.O=C1CC(C(F)(F)F)CN1
• InChI: InChI=1S/C19H19F5N6O2.C17H23F3N4O3.C13H10F2N2O2.C12H18IN3O2.C5H6F3NO/c1-10-7-30-15(14(6-26-30)29-8-11(4-16(29)31)19(22,23)24)9-28(10)18(32)27-12-2-3-25-13(5-12)17(20)21;1-10-7-24-13(9-22(10)15(26)27-16(2,3)4)12(6-21-24)23-8-11(5-14(23)25)17(18,19)20;14-12(15)11-8-9(6-7-16-11)17-13(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;6-5(7,8)3-1-4(10)9-2-3/h2-3,5-6,10-11,17H,4,7-9H2,1H3,(H,25,27,32);6,10-11H,5,7-9H2,1-4H3;1-8,12H,(H,16,17,18);5,8H,6-7H2,1-4H3;3H,1-2H2,(H,9,10)/t2*10-,11?;;8-;/m00.0./s1
• InChIKey: BRYJBFLAULPWFH-FRBQHFHMSA-N
• XLogP: 13.45
• TPSA: 278.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1627.31
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate;4-(trifluoromethyl)pyrrolidin-2-one?

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)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate;4-(trifluoromethyl)pyrrolidin-2-one (CID 157443483) is tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate;4-(trifluoromethyl)pyrrolidin-2-one.

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)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate;4-(trifluoromethyl)pyrrolidin-2-one?

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)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate;4-(trifluoromethyl)pyrrolidin-2-one is C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(C(F)(F)F)CC3=O)c2CN1C(=O)Nc1ccnc(C(F)F)c1.C[C@H]1Cn2ncc(N3CC(C(F)(F)F)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1ccnc(C(F)F)c1)Oc1ccccc1.O=C1CC(C(F)(F)F)CN1.

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)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate;4-(trifluoromethyl)pyrrolidin-2-one?

The InChIKey is BRYJBFLAULPWFH-FRBQHFHMSA-N. The full InChI is InChI=1S/C19H19F5N6O2.C17H23F3N4O3.C13H10F2N2O2.C12H18IN3O2.C5H6F3NO/c1-10-7-30-15(14(6-26-30)29-8-11(4-16(29)31)19(22,23)24)9-28(10)18(32)27-12-2-3-25-13(5-12)17(20)21;1-10-7-24-13(9-22(10)15(26)27-16(2,3)4)12(6-21-24)23-8-11(5-14(23)25)17(18,19)20;14-12(15)11-8-9(6-7-16-11)17-13(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;6-5(7,8)3-1-4(10)9-2-3/h2-3,5-6,10-11,17H,4,7-9H2,1H3,(H,25,27,32);6,10-11H,5,7-9H2,1-4H3;1-8,12H,(H,16,17,18);5,8H,6-7H2,1-4H3;3H,1-2H2,(H,9,10)/t2*10-,11?;;8-;/m00.0./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)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate;4-(trifluoromethyl)pyrrolidin-2-one?

tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate;4-(trifluoromethyl)pyrrolidin-2-one has a molecular weight of 1627.31 g/mol, XLogP of 13.45, 7 rotatable bonds, 3 hydrogen bond donors, and 18 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)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate;4-(trifluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 157443483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).