1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate

C11H12N4O3S — CID 137499798

IUPAC1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate
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
InChIKeyAVESXACYYTXGRO-UHFFFAOYSA-N
MW280.31 g/mol
LogP-0.24
Rot. Bonds4

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

1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate (PubChem CID 137499798) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate.

Molecular Properties

Compound Name1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate
PubChem CID137499798
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate
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
InChIKeyAVESXACYYTXGRO-UHFFFAOYSA-N
XLogP-0.24
TPSA99.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 5-0.24
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 1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate?
The IUPAC name of 1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate (CID 137499798) is 1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate.
What is the SMILES notation for 1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate?
The canonical SMILES for 1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate 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-sulfonate?
The InChIKey is AVESXACYYTXGRO-UHFFFAOYSA-N. 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.
What are the key properties of 1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate?
1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate has a molecular weight of 280.31 g/mol, XLogP of -0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate is sourced from PubChem (CID 137499798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).