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

C11H13N4O3S+ — CID 137499799

IUPAC1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonic acid
SMILESCC(C[n+]1ccc(-c2ncccn2)cn1)S(=O)(=O)O
InChIInChI=1S/C11H12N4O3S/c1-9(19(16,17)18)8-15-6-3-10(7-14-15)11-12-4-2-5-13-11/h2-7,9H,8H2,1H3/p+1
InChIKeyAVESXACYYTXGRO-UHFFFAOYSA-O
MW281.32 g/mol
LogP0.10
Rot. Bonds4

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

1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonic acid (PubChem CID 137499799) has the molecular formula C11H13N4O3S+ and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonic acid.

Molecular Properties

Compound Name1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonic acid
PubChem CID137499799
Molecular FormulaC11H13N4O3S+
Molecular Weight281.32 g/mol
Exact Mass281.07
IUPAC Name1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonic acid
SMILESCC(C[n+]1ccc(-c2ncccn2)cn1)S(=O)(=O)O
InChIInChI=1S/C11H12N4O3S/c1-9(19(16,17)18)8-15-6-3-10(7-14-15)11-12-4-2-5-13-11/h2-7,9H,8H2,1H3/p+1
InChIKeyAVESXACYYTXGRO-UHFFFAOYSA-O
XLogP0.10
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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 1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonic acid?
The IUPAC name of 1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonic acid (CID 137499799) is 1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonic acid.
What is the SMILES notation for 1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonic acid?
The canonical SMILES for 1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonic acid is CC(C[n+]1ccc(-c2ncccn2)cn1)S(=O)(=O)O.
What is the InChIKey of 1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonic acid?
The InChIKey is AVESXACYYTXGRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12N4O3S/c1-9(19(16,17)18)8-15-6-3-10(7-14-15)11-12-4-2-5-13-11/h2-7,9H,8H2,1H3/p+1.
What are the key properties of 1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonic acid?
1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonic acid has a molecular weight of 281.32 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonic acid is sourced from PubChem (CID 137499799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).