lithium;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyridazin-4-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyridazin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyridazine;2-pyridazin-4-ylpyridine-3-carboxylic acid;tributyl(pyridazin-4-yl)stannane;hydroxide;hydrochloride

C90H113Cl2F2LiN18O8Sn — CID 167711148

About lithium;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyridazin-4-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyridazin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyridazine;2-pyridazin-4-ylpyridine-3-carboxylic acid;tributyl(pyridazin-4-yl)stannane;hydroxide;hydrochloride

lithium;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyridazin-4-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyridazin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyridazine;2-pyridazin-4-ylpyridine-3-carboxylic acid;tributyl(pyridazin-4-yl)stannane;hydroxide;hydrochloride (PubChem CID 167711148) has the molecular formula C90H113Cl2F2LiN18O8Sn and a molecular weight of 1809.57 g/mol. Its IUPAC name is lithium;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyridazin-4-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyridazin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyridazine;2-pyridazin-4-ylpyridine-3-carboxylic acid;tributyl(pyridazin-4-yl)stannane;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyridazin-4-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyridazin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyridazine;2-pyridazin-4-ylpyridine-3-carboxylic acid;tributyl(pyridazin-4-yl)stannane;hydroxide;hydrochloride
• PubChem CID: 167711148
• Molecular Formula: C90H113Cl2F2LiN18O8Sn
• Molecular Weight: 1809.57 g/mol
• Exact Mass: 1808.75
• IUPAC Name: lithium;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyridazin-4-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyridazin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyridazine;2-pyridazin-4-ylpyridine-3-carboxylic acid;tributyl(pyridazin-4-yl)stannane;hydroxide;hydrochloride
• SMILES: C.C.C.C.CCCC[Sn](CCCC)(CCCC)c1ccnnc1.CCOC(=O)c1cccnc1-c1ccnnc1.CCOC(=O)c1cccnc1Cl.Cl.N#CC1(Cc2ccc(F)cc2)CCN(C(=O)c2cccnc2-c2ccnnc2)CC1.O=C(O)c1cccnc1-c1ccnnc1.[C-]#[N+]C1(Cc2ccc(F)cc2)CCNCC1.[Li+].[OH-].c1ccnnc1
• InChI: InChI=1S/C23H20FN5O.C13H15FN2.C12H11N3O2.C10H7N3O2.C8H8ClNO2.C4H4N2.C4H3N2.3C4H9.4CH4.ClH.Li.H2O.Sn/c24-19-5-3-17(4-6-19)14-23(16-25)8-12-29(13-9-23)22(30)20-2-1-10-26-21(20)18-7-11-27-28-15-18;1-15-13(6-8-16-9-7-13)10-11-2-4-12(14)5-3-11;1-2-17-12(16)10-4-3-6-13-11(10)9-5-7-14-15-8-9;14-10(15)8-2-1-4-11-9(8)7-3-5-12-13-6-7;1-2-12-8(11)6-4-3-5-10-7(6)9;2*1-2-4-6-5-3-1;3*1-3-4-2;;;;;;;;/h1-7,10-11,15H,8-9,12-14H2;2-5,16H,6-10H2;3-8H,2H2,1H3;1-6H,(H,14,15);3-5H,2H2,1H3;1-4H;1,3-4H;3*1,3-4H2,2H3;4*1H4;1H;;1H2;/q;;;;;;;;;;;;;;;+1;;/p-1
• InChIKey: DPEZKQIEAQPZNI-UHFFFAOYSA-M
• XLogP: 15.74
• TPSA: 360.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1809.57
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyridazin-4-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyridazin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyridazine;2-pyridazin-4-ylpyridine-3-carboxylic acid;tributyl(pyridazin-4-yl)stannane;hydroxide;hydrochloride?

The IUPAC name of lithium;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyridazin-4-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyridazin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyridazine;2-pyridazin-4-ylpyridine-3-carboxylic acid;tributyl(pyridazin-4-yl)stannane;hydroxide;hydrochloride (CID 167711148) is lithium;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyridazin-4-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyridazin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyridazine;2-pyridazin-4-ylpyridine-3-carboxylic acid;tributyl(pyridazin-4-yl)stannane;hydroxide;hydrochloride.

What is the SMILES notation for lithium;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyridazin-4-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyridazin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyridazine;2-pyridazin-4-ylpyridine-3-carboxylic acid;tributyl(pyridazin-4-yl)stannane;hydroxide;hydrochloride?

The canonical SMILES for lithium;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyridazin-4-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyridazin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyridazine;2-pyridazin-4-ylpyridine-3-carboxylic acid;tributyl(pyridazin-4-yl)stannane;hydroxide;hydrochloride is C.C.C.C.CCCC[Sn](CCCC)(CCCC)c1ccnnc1.CCOC(=O)c1cccnc1-c1ccnnc1.CCOC(=O)c1cccnc1Cl.Cl.N#CC1(Cc2ccc(F)cc2)CCN(C(=O)c2cccnc2-c2ccnnc2)CC1.O=C(O)c1cccnc1-c1ccnnc1.[C-]#[N+]C1(Cc2ccc(F)cc2)CCNCC1.[Li+].[OH-].c1ccnnc1.

What is the InChIKey of lithium;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyridazin-4-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyridazin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyridazine;2-pyridazin-4-ylpyridine-3-carboxylic acid;tributyl(pyridazin-4-yl)stannane;hydroxide;hydrochloride?

The InChIKey is DPEZKQIEAQPZNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20FN5O.C13H15FN2.C12H11N3O2.C10H7N3O2.C8H8ClNO2.C4H4N2.C4H3N2.3C4H9.4CH4.ClH.Li.H2O.Sn/c24-19-5-3-17(4-6-19)14-23(16-25)8-12-29(13-9-23)22(30)20-2-1-10-26-21(20)18-7-11-27-28-15-18;1-15-13(6-8-16-9-7-13)10-11-2-4-12(14)5-3-11;1-2-17-12(16)10-4-3-6-13-11(10)9-5-7-14-15-8-9;14-10(15)8-2-1-4-11-9(8)7-3-5-12-13-6-7;1-2-12-8(11)6-4-3-5-10-7(6)9;2*1-2-4-6-5-3-1;3*1-3-4-2;;;;;;;;/h1-7,10-11,15H,8-9,12-14H2;2-5,16H,6-10H2;3-8H,2H2,1H3;1-6H,(H,14,15);3-5H,2H2,1H3;1-4H;1,3-4H;3*1,3-4H2,2H3;4*1H4;1H;;1H2;/q;;;;;;;;;;;;;;;+1;;/p-1.

What are the key properties of lithium;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyridazin-4-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyridazin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyridazine;2-pyridazin-4-ylpyridine-3-carboxylic acid;tributyl(pyridazin-4-yl)stannane;hydroxide;hydrochloride?

lithium;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyridazin-4-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyridazin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyridazine;2-pyridazin-4-ylpyridine-3-carboxylic acid;tributyl(pyridazin-4-yl)stannane;hydroxide;hydrochloride has a molecular weight of 1809.57 g/mol, XLogP of 15.74, 23 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyridazin-4-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyridazin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyridazine;2-pyridazin-4-ylpyridine-3-carboxylic acid;tributyl(pyridazin-4-yl)stannane;hydroxide;hydrochloride is sourced from PubChem (CID 167711148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).