methyl 1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxo-4-(trifluoromethylsulfonyloxy)pyridazine-3-carboxylate

C16H13F4N3O7S — CID 167473423

IUPACmethyl 1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxo-4-(trifluoromethylsulfonyloxy)pyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(C(=O)N(C)C)c2F)c(=O)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H13F4N3O7S/c1-22(2)14(25)8-5-4-6-9(12(8)17)23-11(24)7-10(13(21-23)15(26)29-3)30-31(27,28)16(18,19)20/h4-7H,1-3H3
InChIKeyFZQKDJRQMSWVTB-UHFFFAOYSA-N
MW467.35 g/mol
LogP1.09
Rot. Bonds5

About methyl 1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxo-4-(trifluoromethylsulfonyloxy)pyridazine-3-carboxylate

methyl 1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxo-4-(trifluoromethylsulfonyloxy)pyridazine-3-carboxylate (PubChem CID 167473423) has the molecular formula C16H13F4N3O7S and a molecular weight of 467.35 g/mol. Its IUPAC name is methyl 1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxo-4-(trifluoromethylsulfonyloxy)pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxo-4-(trifluoromethylsulfonyloxy)pyridazine-3-carboxylate
PubChem CID167473423
Molecular FormulaC16H13F4N3O7S
Molecular Weight467.35 g/mol
Exact Mass467.04
IUPAC Namemethyl 1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxo-4-(trifluoromethylsulfonyloxy)pyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(C(=O)N(C)C)c2F)c(=O)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H13F4N3O7S/c1-22(2)14(25)8-5-4-6-9(12(8)17)23-11(24)7-10(13(21-23)15(26)29-3)30-31(27,28)16(18,19)20/h4-7H,1-3H3
InChIKeyFZQKDJRQMSWVTB-UHFFFAOYSA-N
XLogP1.09
TPSA124.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxo-4-(trifluoromethylsulfonyloxy)pyridazine-3-carboxylate?
The IUPAC name of methyl 1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxo-4-(trifluoromethylsulfonyloxy)pyridazine-3-carboxylate (CID 167473423) is methyl 1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxo-4-(trifluoromethylsulfonyloxy)pyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxo-4-(trifluoromethylsulfonyloxy)pyridazine-3-carboxylate?
The canonical SMILES for methyl 1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxo-4-(trifluoromethylsulfonyloxy)pyridazine-3-carboxylate is COC(=O)c1nn(-c2cccc(C(=O)N(C)C)c2F)c(=O)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxo-4-(trifluoromethylsulfonyloxy)pyridazine-3-carboxylate?
The InChIKey is FZQKDJRQMSWVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3O7S/c1-22(2)14(25)8-5-4-6-9(12(8)17)23-11(24)7-10(13(21-23)15(26)29-3)30-31(27,28)16(18,19)20/h4-7H,1-3H3.
What are the key properties of methyl 1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxo-4-(trifluoromethylsulfonyloxy)pyridazine-3-carboxylate?
methyl 1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxo-4-(trifluoromethylsulfonyloxy)pyridazine-3-carboxylate has a molecular weight of 467.35 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxo-4-(trifluoromethylsulfonyloxy)pyridazine-3-carboxylate is sourced from PubChem (CID 167473423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).