lithium;alumane;tert-butyl (6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-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;tert-butyl (6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;3,4,5-trifluoroaniline

C76H99AlF6LiN21O12 — CID 160767726

About lithium;alumane;tert-butyl (6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-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;tert-butyl (6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;3,4,5-trifluoroaniline

lithium;alumane;tert-butyl (6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-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;tert-butyl (6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;3,4,5-trifluoroaniline (PubChem CID 160767726) has the molecular formula C76H99AlF6LiN21O12 and a molecular weight of 1646.67 g/mol. Its IUPAC name is lithium;alumane;tert-butyl (6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-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;tert-butyl (6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;3,4,5-trifluoroaniline.

Molecular Properties

• Compound Name: lithium;alumane;tert-butyl (6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-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;tert-butyl (6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;3,4,5-trifluoroaniline
• PubChem CID: 160767726
• Molecular Formula: C76H99AlF6LiN21O12
• Molecular Weight: 1646.67 g/mol
• Exact Mass: 1645.77
• IUPAC Name: lithium;alumane;tert-butyl (6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-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;tert-butyl (6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;3,4,5-trifluoroaniline
• SMILES: COC(=O)c1cnn(-c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)c1.COCc1cnn(-c2cnn3c2CN(C(=O)Cc2cc(F)c(F)c(F)c2)[C@@H](C)C3)c1.COCc1cnn(-c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)c1.C[C@H]1Cn2ncc(-n3cc(CO)cn3)c2CN1C(=O)OC(C)(C)C.Nc1cc(F)c(F)c(F)c1.[AlH3].[H-].[Li+]
• InChI: InChI=1S/C20H20F3N5O2.C17H23N5O4.C17H25N5O3.C16H23N5O3.C6H4F3N.Al.Li.4H/c1-12-8-27-18(17(7-25-27)28-9-14(6-24-28)11-30-2)10-26(12)19(29)5-13-3-15(21)20(23)16(22)4-13;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;1-12-8-21-15(10-20(12)16(23)25-17(2,3)4)14(7-19-21)22-9-13(6-18-22)11-24-5;1-11-7-20-14(9-19(11)15(23)24-16(2,3)4)13(6-18-20)21-8-12(10-22)5-17-21;7-4-1-3(10)2-5(8)6(4)9;;;;;;/h3-4,6-7,9,12H,5,8,10-11H2,1-2H3;6-7,9,11H,8,10H2,1-5H3;6-7,9,12H,8,10-11H2,1-5H3;5-6,8,11,22H,7,9-10H2,1-4H3;1-2H,10H2;;;;;;/q;;;;;;+1;;;;-1/t12-;11-;12-;11-;;;;;;;/m0000......./s1
• InChIKey: NYZBKQJSNVISRC-GIXCEBKFSA-N
• XLogP: 6.27
• TPSA: 342.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.67
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

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'}

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;tert-butyl (6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-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;tert-butyl (6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;3,4,5-trifluoroaniline?

The IUPAC name of lithium;alumane;tert-butyl (6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-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;tert-butyl (6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;3,4,5-trifluoroaniline (CID 160767726) is lithium;alumane;tert-butyl (6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-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;tert-butyl (6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;3,4,5-trifluoroaniline.

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

The canonical SMILES for lithium;alumane;tert-butyl (6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-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;tert-butyl (6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;3,4,5-trifluoroaniline is COC(=O)c1cnn(-c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)c1.COCc1cnn(-c2cnn3c2CN(C(=O)Cc2cc(F)c(F)c(F)c2)[C@@H](C)C3)c1.COCc1cnn(-c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)c1.C[C@H]1Cn2ncc(-n3cc(CO)cn3)c2CN1C(=O)OC(C)(C)C.Nc1cc(F)c(F)c(F)c1.[AlH3].[H-].[Li+].

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

The InChIKey is NYZBKQJSNVISRC-GIXCEBKFSA-N. The full InChI is InChI=1S/C20H20F3N5O2.C17H23N5O4.C17H25N5O3.C16H23N5O3.C6H4F3N.Al.Li.4H/c1-12-8-27-18(17(7-25-27)28-9-14(6-24-28)11-30-2)10-26(12)19(29)5-13-3-15(21)20(23)16(22)4-13;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;1-12-8-21-15(10-20(12)16(23)25-17(2,3)4)14(7-19-21)22-9-13(6-18-22)11-24-5;1-11-7-20-14(9-19(11)15(23)24-16(2,3)4)13(6-18-20)21-8-12(10-22)5-17-21;7-4-1-3(10)2-5(8)6(4)9;;;;;;/h3-4,6-7,9,12H,5,8,10-11H2,1-2H3;6-7,9,11H,8,10H2,1-5H3;6-7,9,12H,8,10-11H2,1-5H3;5-6,8,11,22H,7,9-10H2,1-4H3;1-2H,10H2;;;;;;/q;;;;;;+1;;;;-1/t12-;11-;12-;11-;;;;;;;/m0000......./s1.

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

lithium;alumane;tert-butyl (6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-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;tert-butyl (6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;3,4,5-trifluoroaniline has a molecular weight of 1646.67 g/mol, XLogP of 6.27, 12 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;alumane;tert-butyl (6S)-3-[4-(hydroxymethyl)pyrazol-1-yl]-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;tert-butyl (6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;hydride;1-[(6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;3,4,5-trifluoroaniline is sourced from PubChem (CID 160767726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).