2-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridazin-1-ium-1-yl]ethanesulfonate

C11H11F3N4O3S — CID 156626135

IUPAC2-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridazin-1-ium-1-yl]ethanesulfonate
SMILESCn1nc(C(F)(F)F)cc1-c1cc[n+](CCS(=O)(=O)[O-])nc1
InChIInChI=1S/C11H11F3N4O3S/c1-17-9(6-10(16-17)11(12,13)14)8-2-3-18(15-7-8)4-5-22(19,20)21/h2-3,6-7H,4-5H2,1H3
InChIKeyQYLUFKQELJVHRH-UHFFFAOYSA-N
MW336.30 g/mol
LogP0.33
Rot. Bonds4

About 2-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridazin-1-ium-1-yl]ethanesulfonate

2-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridazin-1-ium-1-yl]ethanesulfonate (PubChem CID 156626135) has the molecular formula C11H11F3N4O3S and a molecular weight of 336.30 g/mol. Its IUPAC name is 2-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridazin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridazin-1-ium-1-yl]ethanesulfonate
PubChem CID156626135
Molecular FormulaC11H11F3N4O3S
Molecular Weight336.30 g/mol
Exact Mass336.05
IUPAC Name2-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridazin-1-ium-1-yl]ethanesulfonate
SMILESCn1nc(C(F)(F)F)cc1-c1cc[n+](CCS(=O)(=O)[O-])nc1
InChIInChI=1S/C11H11F3N4O3S/c1-17-9(6-10(16-17)11(12,13)14)8-2-3-18(15-7-8)4-5-22(19,20)21/h2-3,6-7H,4-5H2,1H3
InChIKeyQYLUFKQELJVHRH-UHFFFAOYSA-N
XLogP0.33
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridazin-1-ium-1-yl]ethanesulfonate?
The IUPAC name of 2-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridazin-1-ium-1-yl]ethanesulfonate (CID 156626135) is 2-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridazin-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for 2-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridazin-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for 2-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridazin-1-ium-1-yl]ethanesulfonate is Cn1nc(C(F)(F)F)cc1-c1cc[n+](CCS(=O)(=O)[O-])nc1.
What is the InChIKey of 2-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridazin-1-ium-1-yl]ethanesulfonate?
The InChIKey is QYLUFKQELJVHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O3S/c1-17-9(6-10(16-17)11(12,13)14)8-2-3-18(15-7-8)4-5-22(19,20)21/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 2-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridazin-1-ium-1-yl]ethanesulfonate?
2-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridazin-1-ium-1-yl]ethanesulfonate has a molecular weight of 336.30 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridazin-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 156626135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).