3-[4-(1-methylimidazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid

C11H13N4O2+ — CID 139534025

IUPAC3-[4-(1-methylimidazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid
SMILESCn1ccnc1-c1cc[n+](CCC(=O)O)nc1
InChIInChI=1S/C11H12N4O2/c1-14-7-4-12-11(14)9-2-5-15(13-8-9)6-3-10(16)17/h2,4-5,7-8H,3,6H2,1H3/p+1
InChIKeyWNBBHUYVRHXCKG-UHFFFAOYSA-O
MW233.25 g/mol
LogP0.24
Rot. Bonds4

About 3-[4-(1-methylimidazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid

3-[4-(1-methylimidazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 139534025) has the molecular formula C11H13N4O2+ and a molecular weight of 233.25 g/mol. Its IUPAC name is 3-[4-(1-methylimidazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1-methylimidazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid
PubChem CID139534025
Molecular FormulaC11H13N4O2+
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name3-[4-(1-methylimidazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid
SMILESCn1ccnc1-c1cc[n+](CCC(=O)O)nc1
InChIInChI=1S/C11H12N4O2/c1-14-7-4-12-11(14)9-2-5-15(13-8-9)6-3-10(16)17/h2,4-5,7-8H,3,6H2,1H3/p+1
InChIKeyWNBBHUYVRHXCKG-UHFFFAOYSA-O
XLogP0.24
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 50.24
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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Related Compounds

3-[4-(4-methyl-1,2,4-triazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 139555040
3-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 154673320
3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 139555007
3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 155762382
3-[4-(1-ethyl-2-oxo-3-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid
CID 154674571
3-[4-(thiadiazol-5-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 139554984
3-[4-[1-(2-amino-2-oxoethyl)-2-oxo-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid
CID 154674519
3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 162334019
4-(1-methylimidazol-2-yl)benzoic acid
CID 23009409
2,2,2-trifluoroacetate;3-[4-[2-(trifluoromethyl)-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid
CID 161344634
methyl 2,2,2-trifluoroacetate;3-[4-(6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 142529998
1-methyl-2-[4-(1-methylimidazol-2-yl)phenyl]imidazole
CID 1088925

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methylimidazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[4-(1-methylimidazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid (CID 139534025) is 3-[4-(1-methylimidazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(1-methylimidazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(1-methylimidazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid is Cn1ccnc1-c1cc[n+](CCC(=O)O)nc1.
What is the InChIKey of 3-[4-(1-methylimidazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is WNBBHUYVRHXCKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12N4O2/c1-14-7-4-12-11(14)9-2-5-15(13-8-9)6-3-10(16)17/h2,4-5,7-8H,3,6H2,1H3/p+1.
What are the key properties of 3-[4-(1-methylimidazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid?
3-[4-(1-methylimidazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 233.25 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methylimidazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 139534025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).