3-(5-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoate

C11H10N4O2 — CID 172819486

IUPAC3-(5-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoate
SMILESO=C([O-])CC[n+]1cc(-c2cnccn2)ccn1
InChIInChI=1S/C11H10N4O2/c16-11(17)2-6-15-8-9(1-3-14-15)10-7-12-4-5-13-10/h1,3-5,7-8H,2,6H2
InChIKeyUAKVFGOITRTADR-UHFFFAOYSA-N
MW230.23 g/mol
LogP-1.03
Rot. Bonds4

About 3-(5-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoate

3-(5-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoate (PubChem CID 172819486) has the molecular formula C11H10N4O2 and a molecular weight of 230.23 g/mol. Its IUPAC name is 3-(5-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoate.

Molecular Properties

Compound Name3-(5-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoate
PubChem CID172819486
Molecular FormulaC11H10N4O2
Molecular Weight230.23 g/mol
Exact Mass230.08
IUPAC Name3-(5-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoate
SMILESO=C([O-])CC[n+]1cc(-c2cnccn2)ccn1
InChIInChI=1S/C11H10N4O2/c16-11(17)2-6-15-8-9(1-3-14-15)10-7-12-4-5-13-10/h1,3-5,7-8H,2,6H2
InChIKeyUAKVFGOITRTADR-UHFFFAOYSA-N
XLogP-1.03
TPSA82.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
CID 137499781
1-chloro-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one
CID 158864348
bis(4-[2,6-di(pyrazin-2-yl)-4-pyridinyl]benzoate);bis(oxygen(2-));uranium
CID 139177757
2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 58447723
2-(2-chloro-4-pyridinyl)pyrazine
CID 71615032
2-(4-phenylphenyl)-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 167973654
tris(2-pyrazin-2-ylpyrazine);ruthenium(1+)
CID 138986841
2-[4-(2-methyl-4-pyridinyl)anilino]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 122192864
amino(diaminomethylidene)azanium;pyrazine-2-carboxylate
CID 155803285
2-(2-phenyl-4-pyridinyl)pyrazine
CID 58421040
2-(3-methoxy-5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 121273558
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate
CID 18660602

Frequently Asked Questions

What is the IUPAC name of 3-(5-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoate?
The IUPAC name of 3-(5-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoate (CID 172819486) is 3-(5-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoate.
What is the SMILES notation for 3-(5-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoate?
The canonical SMILES for 3-(5-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoate is O=C([O-])CC[n+]1cc(-c2cnccn2)ccn1.
What is the InChIKey of 3-(5-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoate?
The InChIKey is UAKVFGOITRTADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2/c16-11(17)2-6-15-8-9(1-3-14-15)10-7-12-4-5-13-10/h1,3-5,7-8H,2,6H2.
What are the key properties of 3-(5-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoate?
3-(5-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoate has a molecular weight of 230.23 g/mol, XLogP of -1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoate is sourced from PubChem (CID 172819486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).