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

C11H12F3N4O3S+ — CID 156626104

IUPAC2-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonic acid
SMILESCn1nc(-c2cc[n+](CCS(=O)(=O)O)nc2)cc1C(F)(F)F
InChIInChI=1S/C11H11F3N4O3S/c1-17-10(11(12,13)14)6-9(16-17)8-2-3-18(15-7-8)4-5-22(19,20)21/h2-3,6-7H,4-5H2,1H3/p+1
InChIKeyHGNFURRGLHRGMZ-UHFFFAOYSA-O
MW337.30 g/mol
LogP0.68
Rot. Bonds4

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

2-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonic acid (PubChem CID 156626104) has the molecular formula C11H12F3N4O3S+ and a molecular weight of 337.30 g/mol. Its IUPAC name is 2-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonic acid
PubChem CID156626104
Molecular FormulaC11H12F3N4O3S+
Molecular Weight337.30 g/mol
Exact Mass337.06
IUPAC Name2-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonic acid
SMILESCn1nc(-c2cc[n+](CCS(=O)(=O)O)nc2)cc1C(F)(F)F
InChIInChI=1S/C11H11F3N4O3S/c1-17-10(11(12,13)14)6-9(16-17)8-2-3-18(15-7-8)4-5-22(19,20)21/h2-3,6-7H,4-5H2,1H3/p+1
InChIKeyHGNFURRGLHRGMZ-UHFFFAOYSA-O
XLogP0.68
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[4-(1,2-oxazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
CID 139554994
2-[4-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
CID 139555438
4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]aniline
CID 89018490
methyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate
CID 166830006
methyl 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]ethanesulfonate
CID 166830036
1-methyl-3-(5-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrazole
CID 21349801
5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl chloride
CID 22288389
5-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-1,2-oxazole
CID 69395912
6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]quinoline-2-carbaldehyde
CID 140527253
[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-piperidin-1-ylmethanone
CID 58955857
3-fluoro-1-methyl-5-(trifluoromethyl)pyrazole
CID 59173012
2-[4-(4-methylpyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 142529956

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonic acid (CID 156626104) is 2-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonic acid is Cn1nc(-c2cc[n+](CCS(=O)(=O)O)nc2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonic acid?
The InChIKey is HGNFURRGLHRGMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11F3N4O3S/c1-17-10(11(12,13)14)6-9(16-17)8-2-3-18(15-7-8)4-5-22(19,20)21/h2-3,6-7H,4-5H2,1H3/p+1.
What are the key properties of 2-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonic acid?
2-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonic acid has a molecular weight of 337.30 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonic acid is sourced from PubChem (CID 156626104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).