lithium;alumane;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonylpyrazol-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;methanol;methyl 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazole-4-carboxylate;methyl 2H-pyrrole-4-carboxylate;2H-pyrrole-4-carboxylic acid;3,4,5-trifluoroaniline

C86H101AlF9ILiN21O16 — CID 160669123

About lithium;alumane;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonylpyrazol-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;methanol;methyl 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazole-4-carboxylate;methyl 2H-pyrrole-4-carboxylate;2H-pyrrole-4-carboxylic acid;3,4,5-trifluoroaniline

lithium;alumane;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonylpyrazol-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;methanol;methyl 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazole-4-carboxylate;methyl 2H-pyrrole-4-carboxylate;2H-pyrrole-4-carboxylic acid;3,4,5-trifluoroaniline (PubChem CID 160669123) has the molecular formula C86H101AlF9ILiN21O16 and a molecular weight of 2016.69 g/mol. Its IUPAC name is lithium;alumane;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonylpyrazol-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;methanol;methyl 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazole-4-carboxylate;methyl 2H-pyrrole-4-carboxylate;2H-pyrrole-4-carboxylic acid;3,4,5-trifluoroaniline.

Molecular Properties

• Compound Name: lithium;alumane;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonylpyrazol-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;methanol;methyl 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazole-4-carboxylate;methyl 2H-pyrrole-4-carboxylate;2H-pyrrole-4-carboxylic acid;3,4,5-trifluoroaniline
• PubChem CID: 160669123
• Molecular Formula: C86H101AlF9ILiN21O16
• Molecular Weight: 2016.69 g/mol
• Exact Mass: 2015.66
• IUPAC Name: lithium;alumane;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonylpyrazol-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;methanol;methyl 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazole-4-carboxylate;methyl 2H-pyrrole-4-carboxylate;2H-pyrrole-4-carboxylic acid;3,4,5-trifluoroaniline
• SMILES: CO.COC(=O)C1=CCN=C1.COC(=O)c1cnn(-c2cnn3c2CN(C(=O)Cc2cc(F)c(F)c(F)c2)[C@@H](C)C3)c1.COC(=O)c1cnn(-c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)c1.C[C@H]1Cn2ncc(-n3cc(CO)cn3)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.Nc1cc(F)c(F)c(F)c1.O=C(O)C1=CCN=C1.[AlH3].[H-].[Li+]
• InChI: InChI=1S/C20H18F3N5O3.C19H18F3N5O2.C17H23N5O4.C12H18IN3O2.C6H4F3N.C6H7NO2.C5H5NO2.CH4O.Al.Li.4H/c1-11-8-27-17(16(7-25-27)28-9-13(6-24-28)20(30)31-2)10-26(11)18(29)5-12-3-14(21)19(23)15(22)4-12;1-11-7-26-17(16(6-24-26)27-8-13(10-28)5-23-27)9-25(11)18(29)4-12-2-14(20)19(22)15(21)3-12;1-11-8-21-14(10-20(11)16(24)26-17(2,3)4)13(7-19-21)22-9-12(6-18-22)15(23)25-5;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;7-4-1-3(10)2-5(8)6(4)9;1-9-6(8)5-2-3-7-4-5;7-5(8)4-1-2-6-3-4;1-2;;;;;;/h3-4,6-7,9,11H,5,8,10H2,1-2H3;2-3,5-6,8,11,28H,4,7,9-10H2,1H3;6-7,9,11H,8,10H2,1-5H3;5,8H,6-7H2,1-4H3;1-2H,10H2;2,4H,3H2,1H3;1,3H,2H2,(H,7,8);2H,1H3;;;;;;/q;;;;;;;;;+1;;;;-1/t3*11-;8-;;;;;;;;;;/m0000........../s1
• InChIKey: AEBKDVMEPIOJPT-YROFUQPQSA-N
• XLogP: 6.30
• TPSA: 431.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 12
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2016.69
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 lithium;alumane;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonylpyrazol-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;methanol;methyl 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazole-4-carboxylate;methyl 2H-pyrrole-4-carboxylate;2H-pyrrole-4-carboxylic acid;3,4,5-trifluoroaniline?

The IUPAC name of lithium;alumane;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonylpyrazol-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;methanol;methyl 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazole-4-carboxylate;methyl 2H-pyrrole-4-carboxylate;2H-pyrrole-4-carboxylic acid;3,4,5-trifluoroaniline (CID 160669123) is lithium;alumane;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonylpyrazol-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;methanol;methyl 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazole-4-carboxylate;methyl 2H-pyrrole-4-carboxylate;2H-pyrrole-4-carboxylic acid;3,4,5-trifluoroaniline.

What is the SMILES notation for lithium;alumane;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonylpyrazol-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;methanol;methyl 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazole-4-carboxylate;methyl 2H-pyrrole-4-carboxylate;2H-pyrrole-4-carboxylic acid;3,4,5-trifluoroaniline?

The canonical SMILES for lithium;alumane;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonylpyrazol-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;methanol;methyl 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazole-4-carboxylate;methyl 2H-pyrrole-4-carboxylate;2H-pyrrole-4-carboxylic acid;3,4,5-trifluoroaniline is CO.COC(=O)C1=CCN=C1.COC(=O)c1cnn(-c2cnn3c2CN(C(=O)Cc2cc(F)c(F)c(F)c2)[C@@H](C)C3)c1.COC(=O)c1cnn(-c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)c1.C[C@H]1Cn2ncc(-n3cc(CO)cn3)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.Nc1cc(F)c(F)c(F)c1.O=C(O)C1=CCN=C1.[AlH3].[H-].[Li+].

What is the InChIKey of lithium;alumane;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonylpyrazol-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;methanol;methyl 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazole-4-carboxylate;methyl 2H-pyrrole-4-carboxylate;2H-pyrrole-4-carboxylic acid;3,4,5-trifluoroaniline?

The InChIKey is AEBKDVMEPIOJPT-YROFUQPQSA-N. The full InChI is InChI=1S/C20H18F3N5O3.C19H18F3N5O2.C17H23N5O4.C12H18IN3O2.C6H4F3N.C6H7NO2.C5H5NO2.CH4O.Al.Li.4H/c1-11-8-27-17(16(7-25-27)28-9-13(6-24-28)20(30)31-2)10-26(11)18(29)5-12-3-14(21)19(23)15(22)4-12;1-11-7-26-17(16(6-24-26)27-8-13(10-28)5-23-27)9-25(11)18(29)4-12-2-14(20)19(22)15(21)3-12;1-11-8-21-14(10-20(11)16(24)26-17(2,3)4)13(7-19-21)22-9-12(6-18-22)15(23)25-5;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;7-4-1-3(10)2-5(8)6(4)9;1-9-6(8)5-2-3-7-4-5;7-5(8)4-1-2-6-3-4;1-2;;;;;;/h3-4,6-7,9,11H,5,8,10H2,1-2H3;2-3,5-6,8,11,28H,4,7,9-10H2,1H3;6-7,9,11H,8,10H2,1-5H3;5,8H,6-7H2,1-4H3;1-2H,10H2;2,4H,3H2,1H3;1,3H,2H2,(H,7,8);2H,1H3;;;;;;/q;;;;;;;;;+1;;;;-1/t3*11-;8-;;;;;;;;;;/m0000........../s1.

What are the key properties of lithium;alumane;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonylpyrazol-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;methanol;methyl 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazole-4-carboxylate;methyl 2H-pyrrole-4-carboxylate;2H-pyrrole-4-carboxylic acid;3,4,5-trifluoroaniline?

lithium;alumane;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonylpyrazol-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;methanol;methyl 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazole-4-carboxylate;methyl 2H-pyrrole-4-carboxylate;2H-pyrrole-4-carboxylic acid;3,4,5-trifluoroaniline has a molecular weight of 2016.69 g/mol, XLogP of 6.30, 12 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;alumane;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonylpyrazol-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;methanol;methyl 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazole-4-carboxylate;methyl 2H-pyrrole-4-carboxylate;2H-pyrrole-4-carboxylic acid;3,4,5-trifluoroaniline is sourced from PubChem (CID 160669123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).