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-phenylimidazolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenylimidazolidin-2-one;1-phenylethane-1,2-diamine;4-phenylimidazolidin-2-one;3,4,5-trifluoroaniline

C₈₀H₉₃F₆IN₁₈O₈ — CID 159801890

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-phenylimidazolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenylimidazolidin-2-one;1-phenylethane-1,2-diamine;4-phenylimidazolidin-2-one;3,4,5-trifluoroaniline

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-phenylimidazolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenylimidazolidin-2-one;1-phenylethane-1,2-diamine;4-phenylimidazolidin-2-one;3,4,5-trifluoroaniline (PubChem CID 159801890) has the molecular formula C₈₀H₉₃F₆IN₁₈O₈ and a molecular weight of 1675.63 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-phenylimidazolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenylimidazolidin-2-one;1-phenylethane-1,2-diamine;4-phenylimidazolidin-2-one;3,4,5-trifluoroaniline.

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-phenylimidazolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenylimidazolidin-2-one;1-phenylethane-1,2-diamine;4-phenylimidazolidin-2-one;3,4,5-trifluoroaniline
• PubChem CID: 159801890
• Molecular Formula: C₈₀H₉₃F₆IN₁₈O₈
• Molecular Weight: 1675.63 g/mol
• Exact Mass: 1674.64
• 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-phenylimidazolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenylimidazolidin-2-one;1-phenylethane-1,2-diamine;4-phenylimidazolidin-2-one;3,4,5-trifluoroaniline
• SMILES: C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(c4ccccc4)NC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3CC(c4ccccc4)NC3=O)c2CN1C(=O)OC(C)(C)C.NCC(N)c1ccccc1.Nc1cc(F)c(F)c(F)c1.O=C1NCC(c2ccccc2)N1
• InChI: InChI=1S/C24H22F3N5O2.C21H27N5O3.C12H18IN3O2.C9H10N2O.C8H12N2.C6H4F3N/c1-14-11-32-21(13-30(14)22(33)9-15-7-17(25)23(27)18(26)8-15)20(10-28-32)31-12-19(29-24(31)34)16-5-3-2-4-6-16;1-14-11-26-18(13-24(14)20(28)29-21(2,3)4)17(10-22-26)25-12-16(23-19(25)27)15-8-6-5-7-9-15;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;12-9-10-6-8(11-9)7-4-2-1-3-5-7;9-6-8(10)7-4-2-1-3-5-7;7-4-1-3(10)2-5(8)6(4)9/h2-8,10,14,19H,9,11-13H2,1H3,(H,29,34);5-10,14,16H,11-13H2,1-4H3,(H,23,27);5,8H,6-7H2,1-4H3;1-5,8H,6H2,(H2,10,11,12);1-5,8H,6,9-10H2;1-2H,10H2/t14-,19?;14-,16?;8-;;;/m000.../s1
• InChIKey: NJXBMGRIMFQKDL-JPAAQFLWSA-N
• XLogP: 12.84
• TPSA: 316.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1675.63
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(2-oxo-4-phenylimidazolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenylimidazolidin-2-one;1-phenylethane-1,2-diamine;4-phenylimidazolidin-2-one;3,4,5-trifluoroaniline?

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-phenylimidazolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenylimidazolidin-2-one;1-phenylethane-1,2-diamine;4-phenylimidazolidin-2-one;3,4,5-trifluoroaniline (CID 159801890) 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-phenylimidazolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenylimidazolidin-2-one;1-phenylethane-1,2-diamine;4-phenylimidazolidin-2-one;3,4,5-trifluoroaniline.

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-phenylimidazolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenylimidazolidin-2-one;1-phenylethane-1,2-diamine;4-phenylimidazolidin-2-one;3,4,5-trifluoroaniline?

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-phenylimidazolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenylimidazolidin-2-one;1-phenylethane-1,2-diamine;4-phenylimidazolidin-2-one;3,4,5-trifluoroaniline is C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(c4ccccc4)NC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3CC(c4ccccc4)NC3=O)c2CN1C(=O)OC(C)(C)C.NCC(N)c1ccccc1.Nc1cc(F)c(F)c(F)c1.O=C1NCC(c2ccccc2)N1.

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-phenylimidazolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenylimidazolidin-2-one;1-phenylethane-1,2-diamine;4-phenylimidazolidin-2-one;3,4,5-trifluoroaniline?

The InChIKey is NJXBMGRIMFQKDL-JPAAQFLWSA-N. The full InChI is InChI=1S/C24H22F3N5O2.C21H27N5O3.C12H18IN3O2.C9H10N2O.C8H12N2.C6H4F3N/c1-14-11-32-21(13-30(14)22(33)9-15-7-17(25)23(27)18(26)8-15)20(10-28-32)31-12-19(29-24(31)34)16-5-3-2-4-6-16;1-14-11-26-18(13-24(14)20(28)29-21(2,3)4)17(10-22-26)25-12-16(23-19(25)27)15-8-6-5-7-9-15;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;12-9-10-6-8(11-9)7-4-2-1-3-5-7;9-6-8(10)7-4-2-1-3-5-7;7-4-1-3(10)2-5(8)6(4)9/h2-8,10,14,19H,9,11-13H2,1H3,(H,29,34);5-10,14,16H,11-13H2,1-4H3,(H,23,27);5,8H,6-7H2,1-4H3;1-5,8H,6H2,(H2,10,11,12);1-5,8H,6,9-10H2;1-2H,10H2/t14-,19?;14-,16?;8-;;;/m000.../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-phenylimidazolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenylimidazolidin-2-one;1-phenylethane-1,2-diamine;4-phenylimidazolidin-2-one;3,4,5-trifluoroaniline?

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-phenylimidazolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenylimidazolidin-2-one;1-phenylethane-1,2-diamine;4-phenylimidazolidin-2-one;3,4,5-trifluoroaniline has a molecular weight of 1675.63 g/mol, XLogP of 12.84, 9 rotatable bonds, 7 hydrogen bond donors, and 17 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-phenylimidazolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenylimidazolidin-2-one;1-phenylethane-1,2-diamine;4-phenylimidazolidin-2-one;3,4,5-trifluoroaniline is sourced from PubChem (CID 159801890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159801890 — identifiers, structure, computed properties (public domain)

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