lithium;alumane;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;hydride;1-[3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;tris(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-ylmethanol)

C95H129AlCl2LiN23O20 — CID 158111696

About lithium;alumane;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;hydride;1-[3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;tris(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-ylmethanol)

lithium;alumane;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;hydride;1-[3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;tris(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-ylmethanol) (PubChem CID 158111696) has the molecular formula C95H129AlCl2LiN23O20 and a molecular weight of 2018.05 g/mol. Its IUPAC name is lithium;alumane;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;hydride;1-[3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;tris(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-ylmethanol).

Molecular Properties

• Compound Name: lithium;alumane;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;hydride;1-[3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;tris(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-ylmethanol)
• PubChem CID: 158111696
• Molecular Formula: C95H129AlCl2LiN23O20
• Molecular Weight: 2018.05 g/mol
• Exact Mass: 2015.91
• IUPAC Name: lithium;alumane;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;hydride;1-[3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;tris(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-ylmethanol)
• SMILES: C1CCOC1.CC(C)(C)OC(=O)N1CCc2[nH]nc(CO)c2C1.CCOC(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2.O=C(COc1ccccc1)N1CCc2[nH]nc(CO)c2C1.O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(CO)c2C1.O=C(O)COc1ccccc1.O=C=Nc1cccc(Cl)c1.OCc1n[nH]c2c1CNCC2.OCc1n[nH]c2c1CNCC2.OCc1n[nH]c2c1CNCC2.[AlH3].[H-].[Li+]
• InChI: InChI=1S/C15H17N3O3.C14H15ClN4O2.C14H21N3O4.C12H19N3O3.C8H8O3.C7H4ClNO.3C7H11N3O.C4H8O.Al.Li.4H/c19-9-14-12-8-18(7-6-13(12)16-17-14)15(20)10-21-11-4-2-1-3-5-11;15-9-2-1-3-10(6-9)16-14(21)19-5-4-12-11(7-19)13(8-20)18-17-12;1-5-20-12(18)11-9-8-17(7-6-10(9)15-16-11)13(19)21-14(2,3)4;1-12(2,3)18-11(17)15-5-4-9-8(6-15)10(7-16)14-13-9;9-8(10)6-11-7-4-2-1-3-5-7;8-6-2-1-3-7(4-6)9-5-10;3*11-4-7-5-3-8-2-1-6(5)9-10-7;1-2-4-5-3-1;;;;;;/h1-5,19H,6-10H2,(H,16,17);1-3,6,20H,4-5,7-8H2,(H,16,21)(H,17,18);5-8H2,1-4H3,(H,15,16);16H,4-7H2,1-3H3,(H,13,14);1-5H,6H2,(H,9,10);1-4H;3*8,11H,1-4H2,(H,9,10);1-4H2;;;;;;/q;;;;;;;;;;;+1;;;;-1
• InChIKey: FROPUXYRHGDMOL-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 590.68 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2018.05
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;hydride;1-[3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;tris(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-ylmethanol)?

The IUPAC name of lithium;alumane;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;hydride;1-[3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;tris(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-ylmethanol) (CID 158111696) is lithium;alumane;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;hydride;1-[3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;tris(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-ylmethanol).

What is the SMILES notation for lithium;alumane;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;hydride;1-[3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;tris(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-ylmethanol)?

The canonical SMILES for lithium;alumane;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;hydride;1-[3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;tris(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-ylmethanol) is C1CCOC1.CC(C)(C)OC(=O)N1CCc2[nH]nc(CO)c2C1.CCOC(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2.O=C(COc1ccccc1)N1CCc2[nH]nc(CO)c2C1.O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(CO)c2C1.O=C(O)COc1ccccc1.O=C=Nc1cccc(Cl)c1.OCc1n[nH]c2c1CNCC2.OCc1n[nH]c2c1CNCC2.OCc1n[nH]c2c1CNCC2.[AlH3].[H-].[Li+].

What is the InChIKey of lithium;alumane;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;hydride;1-[3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;tris(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-ylmethanol)?

The InChIKey is FROPUXYRHGDMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3.C14H15ClN4O2.C14H21N3O4.C12H19N3O3.C8H8O3.C7H4ClNO.3C7H11N3O.C4H8O.Al.Li.4H/c19-9-14-12-8-18(7-6-13(12)16-17-14)15(20)10-21-11-4-2-1-3-5-11;15-9-2-1-3-10(6-9)16-14(21)19-5-4-12-11(7-19)13(8-20)18-17-12;1-5-20-12(18)11-9-8-17(7-6-10(9)15-16-11)13(19)21-14(2,3)4;1-12(2,3)18-11(17)15-5-4-9-8(6-15)10(7-16)14-13-9;9-8(10)6-11-7-4-2-1-3-5-7;8-6-2-1-3-7(4-6)9-5-10;3*11-4-7-5-3-8-2-1-6(5)9-10-7;1-2-4-5-3-1;;;;;;/h1-5,19H,6-10H2,(H,16,17);1-3,6,20H,4-5,7-8H2,(H,16,21)(H,17,18);5-8H2,1-4H3,(H,15,16);16H,4-7H2,1-3H3,(H,13,14);1-5H,6H2,(H,9,10);1-4H;3*8,11H,1-4H2,(H,9,10);1-4H2;;;;;;/q;;;;;;;;;;;+1;;;;-1.

What are the key properties of lithium;alumane;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;hydride;1-[3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;tris(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-ylmethanol)?

lithium;alumane;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;hydride;1-[3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;tris(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-ylmethanol) has a molecular weight of 2018.05 g/mol, XLogP of 4.92, 16 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;alumane;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;hydride;1-[3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;tris(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-ylmethanol) is sourced from PubChem (CID 158111696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).