lithium;1-(azidomethyl)-4-(bromomethyl)benzene;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide

C101H107BrCl4LiN29O9 — CID 158712882

About lithium;1-(azidomethyl)-4-(bromomethyl)benzene;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide

lithium;1-(azidomethyl)-4-(bromomethyl)benzene;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide (PubChem CID 158712882) has the molecular formula C101H107BrCl4LiN29O9 and a molecular weight of 2099.82 g/mol. Its IUPAC name is lithium;1-(azidomethyl)-4-(bromomethyl)benzene;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide.

Molecular Properties

• Compound Name: lithium;1-(azidomethyl)-4-(bromomethyl)benzene;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide
• PubChem CID: 158712882
• Molecular Formula: C101H107BrCl4LiN29O9
• Molecular Weight: 2099.82 g/mol
• Exact Mass: 2095.69
• IUPAC Name: lithium;1-(azidomethyl)-4-(bromomethyl)benzene;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide
• SMILES: CCOC(=O)c1cnc2c(c(C)nn2C2CCN(Cc3ccc(CN=[N+]=[N-])cc3)CC2)c1Cl.CCOC(=O)c1cnc2c(c(C)nn2C2CCNCC2)c1Cl.Cc1nn(C2CCN(Cc3ccc(CN=[N+]=[N-])cc3)CC2)c2ncc(C(=O)Nc3ccc(C(=O)c4ccccc4)cc3)c(Cl)c12.Cc1nn(C2CCN(Cc3ccc(CN=[N+]=[N-])cc3)CC2)c2ncc(C(=O)O)c(Cl)c12.[Li+].[N-]=[N+]=NCc1ccc(CBr)cc1.[OH-]
• InChI: InChI=1S/C34H31ClN8O2.C23H26ClN7O2.C21H22ClN7O2.C15H19ClN4O2.C8H8BrN3.Li.H2O/c1-22-30-31(35)29(34(45)39-27-13-11-26(12-14-27)32(44)25-5-3-2-4-6-25)20-37-33(30)43(40-22)28-15-17-42(18-16-28)21-24-9-7-23(8-10-24)19-38-41-36;1-3-33-23(32)19-13-26-22-20(21(19)24)15(2)28-31(22)18-8-10-30(11-9-18)14-17-6-4-16(5-7-17)12-27-29-25;1-13-18-19(22)17(21(30)31)11-24-20(18)29(26-13)16-6-8-28(9-7-16)12-15-4-2-14(3-5-15)10-25-27-23;1-3-22-15(21)11-8-18-14-12(13(11)16)9(2)19-20(14)10-4-6-17-7-5-10;9-5-7-1-3-8(4-2-7)6-11-12-10;;/h2-14,20,28H,15-19,21H2,1H3,(H,39,45);4-7,13,18H,3,8-12,14H2,1-2H3;2-5,11,16H,6-10,12H2,1H3,(H,30,31);8,10,17H,3-7H2,1-2H3;1-4H,5-6H2;;1H2/q;;;;;+1;/p-1
• InChIKey: IIYJJANWCVEHIE-UHFFFAOYSA-M
• XLogP: 20.19
• TPSA: 505.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2099.82
LogP ≤ 5	20.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;1-(azidomethyl)-4-(bromomethyl)benzene;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide?

The IUPAC name of lithium;1-(azidomethyl)-4-(bromomethyl)benzene;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide (CID 158712882) is lithium;1-(azidomethyl)-4-(bromomethyl)benzene;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide.

What is the SMILES notation for lithium;1-(azidomethyl)-4-(bromomethyl)benzene;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide?

The canonical SMILES for lithium;1-(azidomethyl)-4-(bromomethyl)benzene;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide is CCOC(=O)c1cnc2c(c(C)nn2C2CCN(Cc3ccc(CN=[N+]=[N-])cc3)CC2)c1Cl.CCOC(=O)c1cnc2c(c(C)nn2C2CCNCC2)c1Cl.Cc1nn(C2CCN(Cc3ccc(CN=[N+]=[N-])cc3)CC2)c2ncc(C(=O)Nc3ccc(C(=O)c4ccccc4)cc3)c(Cl)c12.Cc1nn(C2CCN(Cc3ccc(CN=[N+]=[N-])cc3)CC2)c2ncc(C(=O)O)c(Cl)c12.[Li+].[N-]=[N+]=NCc1ccc(CBr)cc1.[OH-].

What is the InChIKey of lithium;1-(azidomethyl)-4-(bromomethyl)benzene;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide?

The InChIKey is IIYJJANWCVEHIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H31ClN8O2.C23H26ClN7O2.C21H22ClN7O2.C15H19ClN4O2.C8H8BrN3.Li.H2O/c1-22-30-31(35)29(34(45)39-27-13-11-26(12-14-27)32(44)25-5-3-2-4-6-25)20-37-33(30)43(40-22)28-15-17-42(18-16-28)21-24-9-7-23(8-10-24)19-38-41-36;1-3-33-23(32)19-13-26-22-20(21(19)24)15(2)28-31(22)18-8-10-30(11-9-18)14-17-6-4-16(5-7-17)12-27-29-25;1-13-18-19(22)17(21(30)31)11-24-20(18)29(26-13)16-6-8-28(9-7-16)12-15-4-2-14(3-5-15)10-25-27-23;1-3-22-15(21)11-8-18-14-12(13(11)16)9(2)19-20(14)10-4-6-17-7-5-10;9-5-7-1-3-8(4-2-7)6-11-12-10;;/h2-14,20,28H,15-19,21H2,1H3,(H,39,45);4-7,13,18H,3,8-12,14H2,1-2H3;2-5,11,16H,6-10,12H2,1H3,(H,30,31);8,10,17H,3-7H2,1-2H3;1-4H,5-6H2;;1H2/q;;;;;+1;/p-1.

What are the key properties of lithium;1-(azidomethyl)-4-(bromomethyl)benzene;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide?

lithium;1-(azidomethyl)-4-(bromomethyl)benzene;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide has a molecular weight of 2099.82 g/mol, XLogP of 20.19, 28 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-(azidomethyl)-4-(bromomethyl)benzene;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-N-(4-benzoylphenyl)-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide;1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 1-[1-[[4-(azidomethyl)phenyl]methyl]piperidin-4-yl]-4-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate;hydroxide is sourced from PubChem (CID 158712882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).