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

C13H15N4O4+ — CID 156626098

IUPAC3-[4-[4-methyl-5-(methylcarbamoyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid
SMILESCNC(=O)c1oc(-c2cc[n+](CCC(=O)O)nc2)nc1C
InChIInChI=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
InChIKeyXVZRQMBLEHXMQD-UHFFFAOYSA-O
MW291.29 g/mol
LogP0.17
Rot. Bonds5

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 Name3-[4-[4-methyl-5-(methylcarbamoyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid
PubChem CID156626098
Molecular FormulaC13H15N4O4+
Molecular Weight291.29 g/mol
Exact Mass291.11
IUPAC Name3-[4-[4-methyl-5-(methylcarbamoyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid
SMILESCNC(=O)c1oc(-c2cc[n+](CCC(=O)O)nc2)nc1C
InChIInChI=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
InChIKeyXVZRQMBLEHXMQD-UHFFFAOYSA-O
XLogP0.17
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[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).