3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid

C11H13N4O3S+ — CID 137499679

IUPAC3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC[n+]1ccc(-c2ncccn2)cn1
InChIInChI=1S/C11H12N4O3S/c16-19(17,18)8-2-6-15-7-3-10(9-14-15)11-12-4-1-5-13-11/h1,3-5,7,9H,2,6,8H2/p+1
InChIKeyYSEJNQPATXTOMR-UHFFFAOYSA-O
MW281.32 g/mol
LogP0.10
Rot. Bonds5

About 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid

3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid (PubChem CID 137499679) has the molecular formula C11H13N4O3S+ and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid
PubChem CID137499679
Molecular FormulaC11H13N4O3S+
Molecular Weight281.32 g/mol
Exact Mass281.07
IUPAC Name3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC[n+]1ccc(-c2ncccn2)cn1
InChIInChI=1S/C11H12N4O3S/c16-19(17,18)8-2-6-15-7-3-10(9-14-15)11-12-4-1-5-13-11/h1,3-5,7,9H,2,6,8H2/p+1
InChIKeyYSEJNQPATXTOMR-UHFFFAOYSA-O
XLogP0.10
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.10
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid (CID 137499679) is 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid is O=S(=O)(O)CCC[n+]1ccc(-c2ncccn2)cn1.
What is the InChIKey of 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid?
The InChIKey is YSEJNQPATXTOMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12N4O3S/c16-19(17,18)8-2-6-15-7-3-10(9-14-15)11-12-4-1-5-13-11/h1,3-5,7,9H,2,6,8H2/p+1.
What are the key properties of 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid?
3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid has a molecular weight of 281.32 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 137499679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).