3-[1-(6-amino-1-ethanimidoylpyridazin-1-ium-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid

C14H19N6O2+ — CID 153344679

IUPAC3-[1-(6-amino-1-ethanimidoylpyridazin-1-ium-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILES[H]/N=C(\C)[n+]1nc(-n2nc(C)c(CCC(=O)O)c2C)ccc1N
InChIInChI=1S/C14H18N6O2/c1-8-11(4-7-14(21)22)9(2)19(17-8)13-6-5-12(16)20(18-13)10(3)15/h5-6,15-16H,4,7H2,1-3H3,(H,21,22)/p+1/b15-10+
InChIKeyIZOTVPDZHPBLPN-XNTDXEJSSA-O
MW303.35 g/mol
LogP0.62
Rot. Bonds4

About 3-[1-(6-amino-1-ethanimidoylpyridazin-1-ium-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid

3-[1-(6-amino-1-ethanimidoylpyridazin-1-ium-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid (PubChem CID 153344679) has the molecular formula C14H19N6O2+ and a molecular weight of 303.35 g/mol. Its IUPAC name is 3-[1-(6-amino-1-ethanimidoylpyridazin-1-ium-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(6-amino-1-ethanimidoylpyridazin-1-ium-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
PubChem CID153344679
Molecular FormulaC14H19N6O2+
Molecular Weight303.35 g/mol
Exact Mass303.16
IUPAC Name3-[1-(6-amino-1-ethanimidoylpyridazin-1-ium-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILES[H]/N=C(\C)[n+]1nc(-n2nc(C)c(CCC(=O)O)c2C)ccc1N
InChIInChI=1S/C14H18N6O2/c1-8-11(4-7-14(21)22)9(2)19(17-8)13-6-5-12(16)20(18-13)10(3)15/h5-6,15-16H,4,7H2,1-3H3,(H,21,22)/p+1/b15-10+
InChIKeyIZOTVPDZHPBLPN-XNTDXEJSSA-O
XLogP0.62
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-amino-1-ethanimidoylpyridazin-1-ium-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(6-amino-1-ethanimidoylpyridazin-1-ium-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid (CID 153344679) is 3-[1-(6-amino-1-ethanimidoylpyridazin-1-ium-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(6-amino-1-ethanimidoylpyridazin-1-ium-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(6-amino-1-ethanimidoylpyridazin-1-ium-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid is [H]/N=C(\C)[n+]1nc(-n2nc(C)c(CCC(=O)O)c2C)ccc1N.
What is the InChIKey of 3-[1-(6-amino-1-ethanimidoylpyridazin-1-ium-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The InChIKey is IZOTVPDZHPBLPN-XNTDXEJSSA-O. The full InChI is InChI=1S/C14H18N6O2/c1-8-11(4-7-14(21)22)9(2)19(17-8)13-6-5-12(16)20(18-13)10(3)15/h5-6,15-16H,4,7H2,1-3H3,(H,21,22)/p+1/b15-10+.
What are the key properties of 3-[1-(6-amino-1-ethanimidoylpyridazin-1-ium-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
3-[1-(6-amino-1-ethanimidoylpyridazin-1-ium-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid has a molecular weight of 303.35 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-amino-1-ethanimidoylpyridazin-1-ium-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 153344679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).