Lithium;4-chloro-3-methyl-N-(4-methylphenyl)-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;(6-methylpyridazin-3-yl)methanol;(6-methylpyridazin-3-yl)methyl methanesulfonate;oxolane;hydroxide

C₇₈H₈₄Cl₄LiN₂₃O₁₃S — CID 161110727

About Lithium;4-chloro-3-methyl-N-(4-methylphenyl)-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;(6-methylpyridazin-3-yl)methanol;(6-methylpyridazin-3-yl)methyl methanesulfonate;oxolane;hydroxide

Lithium;4-chloro-3-methyl-N-(4-methylphenyl)-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;(6-methylpyridazin-3-yl)methanol;(6-methylpyridazin-3-yl)methyl methanesulfonate;oxolane;hydroxide (PubChem CID 161110727) has the molecular formula C₇₈H₈₄Cl₄LiN₂₃O₁₃S and a molecular weight of 1732.50 g/mol. Its IUPAC name is lithium;4-chloro-3-methyl-N-(4-methylphenyl)-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;(6-methylpyridazin-3-yl)methanol;(6-methylpyridazin-3-yl)methyl methanesulfonate;oxolane;hydroxide.

Molecular Properties

• Compound Name: Lithium;4-chloro-3-methyl-N-(4-methylphenyl)-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;(6-methylpyridazin-3-yl)methanol;(6-methylpyridazin-3-yl)methyl methanesulfonate;oxolane;hydroxide
• PubChem CID: 161110727
• Molecular Formula: C₇₈H₈₄Cl₄LiN₂₃O₁₃S
• Molecular Weight: 1732.50 g/mol
• Exact Mass: 1729.53
• IUPAC Name: lithium;4-chloro-3-methyl-N-(4-methylphenyl)-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;(6-methylpyridazin-3-yl)methanol;(6-methylpyridazin-3-yl)methyl methanesulfonate;oxolane;hydroxide
• SMILES: C1CCOC1.CCOC(=O)c1cnc2c(c(C)nn2Cc2ccc(C)nn2)c1Cl.CCOC(=O)c1cnc2n[nH]c(C)c2c1Cl.Cc1ccc(CO)nn1.Cc1ccc(COS(C)(=O)=O)nn1.Cc1ccc(Cn2nc(C)c3c(Cl)c(C(=O)O)cnc32)nn1.Cc1ccc(NC(=O)c2cnc3c(c(C)nn3Cc3ccc(C)nn3)c2Cl)cc1.[Li+].[OH-]
• InChI: InChI=1S/C21H19ClN6O.C16H16ClN5O2.C14H12ClN5O2.C10H10ClN3O2.C7H10N2O3S.C6H8N2O.C4H8O.Li.H2O/c1-12-4-7-15(8-5-12)24-21(29)17-10-23-20-18(19(17)22)14(3)27-28(20)11-16-9-6-13(2)25-26-16;1-4-24-16(23)12-7-18-15-13(14(12)17)10(3)21-22(15)8-11-6-5-9(2)19-20-11;1-7-3-4-9(18-17-7)6-20-13-11(8(2)19-20)12(15)10(5-16-13)14(21)22;1-3-16-10(15)6-4-12-9-7(8(6)11)5(2)13-14-9;1-6-3-4-7(9-8-6)5-12-13(2,10)11;1-5-2-3-6(4-9)8-7-5;1-2-4-5-3-1;;/h4-10H,11H2,1-3H3,(H,24,29);5-7H,4,8H2,1-3H3;3-5H,6H2,1-2H3,(H,21,22);4H,3H2,1-2H3,(H,12,13,14);3-4H,5H2,1-2H3;2-3,9H,4H2,1H3;1-4H2;;1H2/q;;;;;;;+1;/p-1
• InChIKey: UJQPRNMFIDFOLC-UHFFFAOYSA-M
• XLogP: 9.31
• TPSA: 484.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 17
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.50
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Lithium;4-chloro-3-methyl-N-(4-methylphenyl)-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;(6-methylpyridazin-3-yl)methanol;(6-methylpyridazin-3-yl)methyl methanesulfonate;oxolane;hydroxide?

The IUPAC name of Lithium;4-chloro-3-methyl-N-(4-methylphenyl)-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;(6-methylpyridazin-3-yl)methanol;(6-methylpyridazin-3-yl)methyl methanesulfonate;oxolane;hydroxide (CID 161110727) is lithium;4-chloro-3-methyl-N-(4-methylphenyl)-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;(6-methylpyridazin-3-yl)methanol;(6-methylpyridazin-3-yl)methyl methanesulfonate;oxolane;hydroxide.

What is the SMILES notation for Lithium;4-chloro-3-methyl-N-(4-methylphenyl)-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;(6-methylpyridazin-3-yl)methanol;(6-methylpyridazin-3-yl)methyl methanesulfonate;oxolane;hydroxide?

The canonical SMILES for Lithium;4-chloro-3-methyl-N-(4-methylphenyl)-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;(6-methylpyridazin-3-yl)methanol;(6-methylpyridazin-3-yl)methyl methanesulfonate;oxolane;hydroxide is C1CCOC1.CCOC(=O)c1cnc2c(c(C)nn2Cc2ccc(C)nn2)c1Cl.CCOC(=O)c1cnc2n[nH]c(C)c2c1Cl.Cc1ccc(CO)nn1.Cc1ccc(COS(C)(=O)=O)nn1.Cc1ccc(Cn2nc(C)c3c(Cl)c(C(=O)O)cnc32)nn1.Cc1ccc(NC(=O)c2cnc3c(c(C)nn3Cc3ccc(C)nn3)c2Cl)cc1.[Li+].[OH-].

What is the InChIKey of Lithium;4-chloro-3-methyl-N-(4-methylphenyl)-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;(6-methylpyridazin-3-yl)methanol;(6-methylpyridazin-3-yl)methyl methanesulfonate;oxolane;hydroxide?

The InChIKey is UJQPRNMFIDFOLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19ClN6O.C16H16ClN5O2.C14H12ClN5O2.C10H10ClN3O2.C7H10N2O3S.C6H8N2O.C4H8O.Li.H2O/c1-12-4-7-15(8-5-12)24-21(29)17-10-23-20-18(19(17)22)14(3)27-28(20)11-16-9-6-13(2)25-26-16;1-4-24-16(23)12-7-18-15-13(14(12)17)10(3)21-22(15)8-11-6-5-9(2)19-20-11;1-7-3-4-9(18-17-7)6-20-13-11(8(2)19-20)12(15)10(5-16-13)14(21)22;1-3-16-10(15)6-4-12-9-7(8(6)11)5(2)13-14-9;1-6-3-4-7(9-8-6)5-12-13(2,10)11;1-5-2-3-6(4-9)8-7-5;1-2-4-5-3-1;;/h4-10H,11H2,1-3H3,(H,24,29);5-7H,4,8H2,1-3H3;3-5H,6H2,1-2H3,(H,21,22);4H,3H2,1-2H3,(H,12,13,14);3-4H,5H2,1-2H3;2-3,9H,4H2,1H3;1-4H2;;1H2/q;;;;;;;+1;/p-1.

What are the key properties of Lithium;4-chloro-3-methyl-N-(4-methylphenyl)-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;(6-methylpyridazin-3-yl)methanol;(6-methylpyridazin-3-yl)methyl methanesulfonate;oxolane;hydroxide?

Lithium;4-chloro-3-methyl-N-(4-methylphenyl)-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;(6-methylpyridazin-3-yl)methanol;(6-methylpyridazin-3-yl)methyl methanesulfonate;oxolane;hydroxide has a molecular weight of 1732.50 g/mol, XLogP of 9.31, 17 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for Lithium;4-chloro-3-methyl-N-(4-methylphenyl)-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-[(6-methylpyridazin-3-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;(6-methylpyridazin-3-yl)methanol;(6-methylpyridazin-3-yl)methyl methanesulfonate;oxolane;hydroxide is sourced from PubChem (CID 161110727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161110727 — identifiers, structure, computed properties (public domain)

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