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

C64H80F4IN15O10 — CID 161452700

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

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-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclopentanone;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate (PubChem CID 161452700) has the molecular formula C64H80F4IN15O10 and a molecular weight of 1422.33 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-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclopentanone;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate.

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-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclopentanone;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate
• PubChem CID: 161452700
• Molecular Formula: C64H80F4IN15O10
• Molecular Weight: 1422.33 g/mol
• Exact Mass: 1421.52
• 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-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclopentanone;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate
• SMILES: C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CCCC3=O)c2CN1C(=O)Nc1ccnc(C(F)F)c1.C[C@H]1Cn2ncc(N3CCCC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1ccnc(C(F)F)c1)Oc1ccccc1.O=C1CCCC1
• InChI: InChI=1S/C18H20F2N6O2.C16H24N4O3.C13H10F2N2O2.C12H18IN3O2.C5H8O/c1-11-9-26-15(14(8-22-26)24-6-2-3-16(24)27)10-25(11)18(28)23-12-4-5-21-13(7-12)17(19)20;1-11-9-20-13(10-19(11)15(22)23-16(2,3)4)12(8-17-20)18-7-5-6-14(18)21;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;6-5-3-1-2-4-5/h4-5,7-8,11,17H,2-3,6,9-10H2,1H3,(H,21,23,28);8,11H,5-7,9-10H2,1-4H3;1-8,12H,(H,16,17,18);5,8H,6-7H2,1-4H3;1-4H2/t2*11-;;8-;/m00.0./s1
• InChIKey: WASYJSBEWXDFEX-NQEIVWADSA-N
• XLogP: 12.31
• TPSA: 266.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.33
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	2
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-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclopentanone;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate?

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-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclopentanone;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate (CID 161452700) 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-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclopentanone;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate.

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

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-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclopentanone;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate is C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CCCC3=O)c2CN1C(=O)Nc1ccnc(C(F)F)c1.C[C@H]1Cn2ncc(N3CCCC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1ccnc(C(F)F)c1)Oc1ccccc1.O=C1CCCC1.

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

The InChIKey is WASYJSBEWXDFEX-NQEIVWADSA-N. The full InChI is InChI=1S/C18H20F2N6O2.C16H24N4O3.C13H10F2N2O2.C12H18IN3O2.C5H8O/c1-11-9-26-15(14(8-22-26)24-6-2-3-16(24)27)10-25(11)18(28)23-12-4-5-21-13(7-12)17(19)20;1-11-9-20-13(10-19(11)15(22)23-16(2,3)4)12(8-17-20)18-7-5-6-14(18)21;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;6-5-3-1-2-4-5/h4-5,7-8,11,17H,2-3,6,9-10H2,1H3,(H,21,23,28);8,11H,5-7,9-10H2,1-4H3;1-8,12H,(H,16,17,18);5,8H,6-7H2,1-4H3;1-4H2/t2*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-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclopentanone;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate?

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-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclopentanone;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate has a molecular weight of 1422.33 g/mol, XLogP of 12.31, 7 rotatable bonds, 2 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-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclopentanone;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate is sourced from PubChem (CID 161452700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).