3-[4-[4-methyl-5-(methylcarbamoyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid

C13H15N4O4+ — CID 156626098

About 3-[4-[4-methyl-5-(methylcarbamoyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid

3-[4-[4-methyl-5-(methylcarbamoyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 156626098) has the molecular formula C13H15N4O4+ and a molecular weight of 291.29 g/mol. Its IUPAC name is 3-[4-[4-methyl-5-(methylcarbamoyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-methyl-5-(methylcarbamoyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid
• PubChem CID: 156626098
• Molecular Formula: C13H15N4O4+
• Molecular Weight: 291.29 g/mol
• Exact Mass: 291.11
• IUPAC Name: 3-[4-[4-methyl-5-(methylcarbamoyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid
• SMILES: CNC(=O)c1oc(-c2cc[n+](CCC(=O)O)nc2)nc1C
• InChI: InChI=1S/C13H14N4O4/c1-8-11(12(20)14-2)21-13(16-8)9-3-5-17(15-7-9)6-4-10(18)19/h3,5,7H,4,6H2,1-2H3,(H-,14,18,19,20)/p+1
• InChIKey: XVZRQMBLEHXMQD-UHFFFAOYSA-O
• XLogP: 0.17
• TPSA: 109.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.29
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-methyl-5-(methylcarbamoyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid?

The IUPAC name of 3-[4-[4-methyl-5-(methylcarbamoyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid (CID 156626098) is 3-[4-[4-methyl-5-(methylcarbamoyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[4-methyl-5-(methylcarbamoyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[4-methyl-5-(methylcarbamoyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid is CNC(=O)c1oc(-c2cc[n+](CCC(=O)O)nc2)nc1C.

What is the InChIKey of 3-[4-[4-methyl-5-(methylcarbamoyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid?

The InChIKey is XVZRQMBLEHXMQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N4O4/c1-8-11(12(20)14-2)21-13(16-8)9-3-5-17(15-7-9)6-4-10(18)19/h3,5,7H,4,6H2,1-2H3,(H-,14,18,19,20)/p+1.

What are the key properties of 3-[4-[4-methyl-5-(methylcarbamoyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid?

3-[4-[4-methyl-5-(methylcarbamoyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 291.29 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-methyl-5-(methylcarbamoyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 156626098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).