3-[4-(2-chloropyrimidin-4-yl)pyridazin-1-ium-1-yl]propane-1-sulfonic acid

C11H12ClN4O3S+ — CID 155762380

IUPAC3-[4-(2-chloropyrimidin-4-yl)pyridazin-1-ium-1-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC[n+]1ccc(-c2ccnc(Cl)n2)cn1
InChIInChI=1S/C11H11ClN4O3S/c12-11-13-4-2-10(15-11)9-3-6-16(14-8-9)5-1-7-20(17,18)19/h2-4,6,8H,1,5,7H2/p+1
InChIKeySVYGXRVGKURULA-UHFFFAOYSA-O
MW315.76 g/mol
LogP0.76
Rot. Bonds5

About 3-[4-(2-chloropyrimidin-4-yl)pyridazin-1-ium-1-yl]propane-1-sulfonic acid

3-[4-(2-chloropyrimidin-4-yl)pyridazin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 155762380) has the molecular formula C11H12ClN4O3S+ and a molecular weight of 315.76 g/mol. Its IUPAC name is 3-[4-(2-chloropyrimidin-4-yl)pyridazin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(2-chloropyrimidin-4-yl)pyridazin-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID155762380
Molecular FormulaC11H12ClN4O3S+
Molecular Weight315.76 g/mol
Exact Mass315.03
IUPAC Name3-[4-(2-chloropyrimidin-4-yl)pyridazin-1-ium-1-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC[n+]1ccc(-c2ccnc(Cl)n2)cn1
InChIInChI=1S/C11H11ClN4O3S/c12-11-13-4-2-10(15-11)9-3-6-16(14-8-9)5-1-7-20(17,18)19/h2-4,6,8H,1,5,7H2/p+1
InChIKeySVYGXRVGKURULA-UHFFFAOYSA-O
XLogP0.76
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 50.76
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-quinoxalin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid
CID 154673316
methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 152916691
2-[4-(1,2-oxazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
CID 139554994
3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propane-1-sulfonate
CID 139555484
3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 155762382
2-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonic acid
CID 156626104
methyl 3-[4-(5-fluoro-3-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propane-1-sulfonate
CID 166830087
methyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 166830127
2-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidine
CID 174796862
methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl sulfate
CID 166830123
2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride
CID 155059395
3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1,1-diol
CID 166679643

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloropyrimidin-4-yl)pyridazin-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-(2-chloropyrimidin-4-yl)pyridazin-1-ium-1-yl]propane-1-sulfonic acid (CID 155762380) is 3-[4-(2-chloropyrimidin-4-yl)pyridazin-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(2-chloropyrimidin-4-yl)pyridazin-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-(2-chloropyrimidin-4-yl)pyridazin-1-ium-1-yl]propane-1-sulfonic acid is O=S(=O)(O)CCC[n+]1ccc(-c2ccnc(Cl)n2)cn1.
What is the InChIKey of 3-[4-(2-chloropyrimidin-4-yl)pyridazin-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is SVYGXRVGKURULA-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11ClN4O3S/c12-11-13-4-2-10(15-11)9-3-6-16(14-8-9)5-1-7-20(17,18)19/h2-4,6,8H,1,5,7H2/p+1.
What are the key properties of 3-[4-(2-chloropyrimidin-4-yl)pyridazin-1-ium-1-yl]propane-1-sulfonic acid?
3-[4-(2-chloropyrimidin-4-yl)pyridazin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 315.76 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloropyrimidin-4-yl)pyridazin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 155762380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).