3-[4-(3-methyl-2,3-dihydropyrazin-2-yl)pyridazin-1-ium-1-yl]propanoic acid

C12H15N4O2+ — CID 163765279

IUPAC3-[4-(3-methyl-2,3-dihydropyrazin-2-yl)pyridazin-1-ium-1-yl]propanoic acid
SMILESCC1N=CC=NC1c1cc[n+](CCC(=O)O)nc1
InChIInChI=1S/C12H14N4O2/c1-9-12(14-5-4-13-9)10-2-6-16(15-8-10)7-3-11(17)18/h2,4-6,8-9,12H,3,7H2,1H3/p+1
InChIKeyMBSPPJALGDWVEV-UHFFFAOYSA-O
MW247.28 g/mol
LogP0.43
Rot. Bonds4

About 3-[4-(3-methyl-2,3-dihydropyrazin-2-yl)pyridazin-1-ium-1-yl]propanoic acid

3-[4-(3-methyl-2,3-dihydropyrazin-2-yl)pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 163765279) has the molecular formula C12H15N4O2+ and a molecular weight of 247.28 g/mol. Its IUPAC name is 3-[4-(3-methyl-2,3-dihydropyrazin-2-yl)pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-methyl-2,3-dihydropyrazin-2-yl)pyridazin-1-ium-1-yl]propanoic acid
PubChem CID163765279
Molecular FormulaC12H15N4O2+
Molecular Weight247.28 g/mol
Exact Mass247.12
IUPAC Name3-[4-(3-methyl-2,3-dihydropyrazin-2-yl)pyridazin-1-ium-1-yl]propanoic acid
SMILESCC1N=CC=NC1c1cc[n+](CCC(=O)O)nc1
InChIInChI=1S/C12H14N4O2/c1-9-12(14-5-4-13-9)10-2-6-16(15-8-10)7-3-11(17)18/h2,4-6,8-9,12H,3,7H2,1H3/p+1
InChIKeyMBSPPJALGDWVEV-UHFFFAOYSA-O
XLogP0.43
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methyl-2,3-dihydropyrazin-2-yl)pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3-methyl-2,3-dihydropyrazin-2-yl)pyridazin-1-ium-1-yl]propanoic acid (CID 163765279) is 3-[4-(3-methyl-2,3-dihydropyrazin-2-yl)pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3-methyl-2,3-dihydropyrazin-2-yl)pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3-methyl-2,3-dihydropyrazin-2-yl)pyridazin-1-ium-1-yl]propanoic acid is CC1N=CC=NC1c1cc[n+](CCC(=O)O)nc1.
What is the InChIKey of 3-[4-(3-methyl-2,3-dihydropyrazin-2-yl)pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is MBSPPJALGDWVEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14N4O2/c1-9-12(14-5-4-13-9)10-2-6-16(15-8-10)7-3-11(17)18/h2,4-6,8-9,12H,3,7H2,1H3/p+1.
What are the key properties of 3-[4-(3-methyl-2,3-dihydropyrazin-2-yl)pyridazin-1-ium-1-yl]propanoic acid?
3-[4-(3-methyl-2,3-dihydropyrazin-2-yl)pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 247.28 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methyl-2,3-dihydropyrazin-2-yl)pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 163765279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).