lithium;tert-butyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-hydroxyprop-2-enoate;tert-butyl 2-diazo-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;3-fluoropyridine-2-carboxylate;methyl 3-fluoropyridine-2-carboxylate;1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylic acid

C71H71F5LiN15O19 — CID 160818355

IUPAClithium;tert-butyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-hydroxyprop-2-enoate;tert-butyl 2-diazo-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;3-fluoropyridine-2-carboxylate;methyl 3-fluoropyridine-2-carboxylate;1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])C(=O)c1ncccc1F.CC(C)(C)OC(=O)CC(=O)c1ncccc1F.COC(=O)c1ncccc1F.Cn1nc(C(=O)O)c(=O)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.O=C([O-])c1ncccc1F.[H]/N=N/C(C(=O)OC(C)(C)C)=C(O)c1ncccc1F.[Li+]
InChIInChI=1S/C13H15N3O3.C12H14FN3O3.C12H12FN3O3.C12H14FNO3.C9H7N3O3.C7H6FNO2.C6H4FNO2.Li/c1-13(2,3)19-12(18)10-11(17)9-8(16(4)15-10)6-5-7-14-9;2*1-12(2,3)19-11(18)9(16-14)10(17)8-7(13)5-4-6-15-8;1-12(2,3)17-10(16)7-9(15)11-8(13)5-4-6-14-11;1-12-5-3-2-4-10-6(5)8(13)7(11-12)9(14)15;1-11-7(10)6-5(8)3-2-4-9-6;7-4-2-1-3-8-5(4)6(9)10;/h5-7H,1-4H3;4-6,14,17H,1-3H3;4-6H,1-3H3;4-6H,7H2,1-3H3;2-4H,1H3,(H,14,15);2-4H,1H3;1-3H,(H,9,10);/q;;;;;;;+1/p-1/b;10-9?,16-14+;;;;;;
InChIKeyVFTXFKJCFSRLGI-RJSMOKSESA-M
MW1540.37 g/mol
LogP5.28
Rot. Bonds13

About lithium;tert-butyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-hydroxyprop-2-enoate;tert-butyl 2-diazo-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;3-fluoropyridine-2-carboxylate;methyl 3-fluoropyridine-2-carboxylate;1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylic acid

lithium;tert-butyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-hydroxyprop-2-enoate;tert-butyl 2-diazo-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;3-fluoropyridine-2-carboxylate;methyl 3-fluoropyridine-2-carboxylate;1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylic acid (PubChem CID 160818355) has the molecular formula C71H71F5LiN15O19 and a molecular weight of 1540.37 g/mol. Its IUPAC name is lithium;tert-butyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-hydroxyprop-2-enoate;tert-butyl 2-diazo-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;3-fluoropyridine-2-carboxylate;methyl 3-fluoropyridine-2-carboxylate;1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Namelithium;tert-butyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-hydroxyprop-2-enoate;tert-butyl 2-diazo-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;3-fluoropyridine-2-carboxylate;methyl 3-fluoropyridine-2-carboxylate;1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylic acid
PubChem CID160818355
Molecular FormulaC71H71F5LiN15O19
Molecular Weight1540.37 g/mol
Exact Mass1539.51
IUPAC Namelithium;tert-butyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-hydroxyprop-2-enoate;tert-butyl 2-diazo-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;3-fluoropyridine-2-carboxylate;methyl 3-fluoropyridine-2-carboxylate;1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])C(=O)c1ncccc1F.CC(C)(C)OC(=O)CC(=O)c1ncccc1F.COC(=O)c1ncccc1F.Cn1nc(C(=O)O)c(=O)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.O=C([O-])c1ncccc1F.[H]/N=N/C(C(=O)OC(C)(C)C)=C(O)c1ncccc1F.[Li+]
InChIInChI=1S/C13H15N3O3.C12H14FN3O3.C12H12FN3O3.C12H14FNO3.C9H7N3O3.C7H6FNO2.C6H4FNO2.Li/c1-13(2,3)19-12(18)10-11(17)9-8(16(4)15-10)6-5-7-14-9;2*1-12(2,3)19-11(18)9(16-14)10(17)8-7(13)5-4-6-15-8;1-12(2,3)17-10(16)7-9(15)11-8(13)5-4-6-14-11;1-12-5-3-2-4-10-6(5)8(13)7(11-12)9(14)15;1-11-7(10)6-5(8)3-2-4-9-6;7-4-2-1-3-8-5(4)6(9)10;/h5-7H,1-4H3;4-6,14,17H,1-3H3;4-6H,1-3H3;4-6H,7H2,1-3H3;2-4H,1H3,(H,14,15);2-4H,1H3;1-3H,(H,9,10);/q;;;;;;;+1/p-1/b;10-9?,16-14+;;;;;;
InChIKeyVFTXFKJCFSRLGI-RJSMOKSESA-M
XLogP5.28
TPSA495.92 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds13
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001540.37
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze lithium;tert-butyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-hydroxyprop-2-enoate;tert-butyl 2-diazo-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;3-fluoropyridine-2-carboxylate;methyl 3-fluoropyridine-2-carboxylate;1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

CID 158036066
CID 158036066
tert-butyl 4-methoxy-1-methyl-4H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide)
CID 159457626
lithium;bis(tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate);tert-butyl 1-methyl-4-sulfanylidenepyrido[3,2-c]pyridazine-3-carboxylate;N-[(4-fluorophenyl)methyl]-1-methyl-4-sulfanylidenepyrido[3,2-c]pyridazine-3-carboxamide;3-fluoropyridine-2-carboxylate;1-methyl-4-sulfanylidenepyrido[3,2-c]pyridazine-3-carboxylic acid
CID 160017696
lithium;tris(tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate);N-[(4-fluorophenyl)methyl]-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxamide;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide;3-fluoropyridine-2-carboxylate
CID 160629960
tert-butyl (4E)-4-hydrazinylidene-1-methylpyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 4-methoxy-1-methyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-methylsulfanyl-2H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate;N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide
CID 172958400

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-hydroxyprop-2-enoate;tert-butyl 2-diazo-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;3-fluoropyridine-2-carboxylate;methyl 3-fluoropyridine-2-carboxylate;1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylic acid?
The IUPAC name of lithium;tert-butyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-hydroxyprop-2-enoate;tert-butyl 2-diazo-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;3-fluoropyridine-2-carboxylate;methyl 3-fluoropyridine-2-carboxylate;1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylic acid (CID 160818355) is lithium;tert-butyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-hydroxyprop-2-enoate;tert-butyl 2-diazo-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;3-fluoropyridine-2-carboxylate;methyl 3-fluoropyridine-2-carboxylate;1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylic acid.
What is the SMILES notation for lithium;tert-butyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-hydroxyprop-2-enoate;tert-butyl 2-diazo-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;3-fluoropyridine-2-carboxylate;methyl 3-fluoropyridine-2-carboxylate;1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylic acid?
The canonical SMILES for lithium;tert-butyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-hydroxyprop-2-enoate;tert-butyl 2-diazo-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;3-fluoropyridine-2-carboxylate;methyl 3-fluoropyridine-2-carboxylate;1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylic acid is CC(C)(C)OC(=O)C(=[N+]=[N-])C(=O)c1ncccc1F.CC(C)(C)OC(=O)CC(=O)c1ncccc1F.COC(=O)c1ncccc1F.Cn1nc(C(=O)O)c(=O)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.O=C([O-])c1ncccc1F.[H]/N=N/C(C(=O)OC(C)(C)C)=C(O)c1ncccc1F.[Li+].
What is the InChIKey of lithium;tert-butyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-hydroxyprop-2-enoate;tert-butyl 2-diazo-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;3-fluoropyridine-2-carboxylate;methyl 3-fluoropyridine-2-carboxylate;1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylic acid?
The InChIKey is VFTXFKJCFSRLGI-RJSMOKSESA-M. The full InChI is InChI=1S/C13H15N3O3.C12H14FN3O3.C12H12FN3O3.C12H14FNO3.C9H7N3O3.C7H6FNO2.C6H4FNO2.Li/c1-13(2,3)19-12(18)10-11(17)9-8(16(4)15-10)6-5-7-14-9;2*1-12(2,3)19-11(18)9(16-14)10(17)8-7(13)5-4-6-15-8;1-12(2,3)17-10(16)7-9(15)11-8(13)5-4-6-14-11;1-12-5-3-2-4-10-6(5)8(13)7(11-12)9(14)15;1-11-7(10)6-5(8)3-2-4-9-6;7-4-2-1-3-8-5(4)6(9)10;/h5-7H,1-4H3;4-6,14,17H,1-3H3;4-6H,1-3H3;4-6H,7H2,1-3H3;2-4H,1H3,(H,14,15);2-4H,1H3;1-3H,(H,9,10);/q;;;;;;;+1/p-1/b;10-9?,16-14+;;;;;;.
What are the key properties of lithium;tert-butyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-hydroxyprop-2-enoate;tert-butyl 2-diazo-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;3-fluoropyridine-2-carboxylate;methyl 3-fluoropyridine-2-carboxylate;1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylic acid?
lithium;tert-butyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-hydroxyprop-2-enoate;tert-butyl 2-diazo-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;3-fluoropyridine-2-carboxylate;methyl 3-fluoropyridine-2-carboxylate;1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylic acid has a molecular weight of 1540.37 g/mol, XLogP of 5.28, 13 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;tert-butyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-hydroxyprop-2-enoate;tert-butyl 2-diazo-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 3-(3-fluoro-2-pyridinyl)-3-oxopropanoate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;3-fluoropyridine-2-carboxylate;methyl 3-fluoropyridine-2-carboxylate;1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylic acid is sourced from PubChem (CID 160818355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).