methyl 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylate;trifluoromethanesulfonate

C10H13F3N2O6S — CID 155046629

IUPACmethyl 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylate;trifluoromethanesulfonate
SMILESCOCC[n+]1ccc(C(=O)OC)cn1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H13N2O3.CHF3O3S/c1-13-6-5-11-4-3-8(7-10-11)9(12)14-2;2-1(3,4)8(5,6)7/h3-4,7H,5-6H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyFARFIGBKHNKNFF-UHFFFAOYSA-M
MW346.28 g/mol
LogP-0.15
Rot. Bonds4

About methyl 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylate;trifluoromethanesulfonate

methyl 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylate;trifluoromethanesulfonate (PubChem CID 155046629) has the molecular formula C10H13F3N2O6S and a molecular weight of 346.28 g/mol. Its IUPAC name is methyl 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylate;trifluoromethanesulfonate
PubChem CID155046629
Molecular FormulaC10H13F3N2O6S
Molecular Weight346.28 g/mol
Exact Mass346.04
IUPAC Namemethyl 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylate;trifluoromethanesulfonate
SMILESCOCC[n+]1ccc(C(=O)OC)cn1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H13N2O3.CHF3O3S/c1-13-6-5-11-4-3-8(7-10-11)9(12)14-2;2-1(3,4)8(5,6)7/h3-4,7H,5-6H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyFARFIGBKHNKNFF-UHFFFAOYSA-M
XLogP-0.15
TPSA109.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylate;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylate;trifluoromethanesulfonate?
The IUPAC name of methyl 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylate;trifluoromethanesulfonate (CID 155046629) is methyl 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for methyl 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for methyl 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylate;trifluoromethanesulfonate is COCC[n+]1ccc(C(=O)OC)cn1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of methyl 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylate;trifluoromethanesulfonate?
The InChIKey is FARFIGBKHNKNFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13N2O3.CHF3O3S/c1-13-6-5-11-4-3-8(7-10-11)9(12)14-2;2-1(3,4)8(5,6)7/h3-4,7H,5-6H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of methyl 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylate;trifluoromethanesulfonate?
methyl 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylate;trifluoromethanesulfonate has a molecular weight of 346.28 g/mol, XLogP of -0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 155046629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).