3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoic acid

C12H19N3O4 — CID 114394105

IUPAC3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoic acid
SMILESCCCN(C)c1cnn(CC(O)CC(=O)O)c(=O)c1
InChIInChI=1S/C12H19N3O4/c1-3-4-14(2)9-5-11(17)15(13-7-9)8-10(16)6-12(18)19/h5,7,10,16H,3-4,6,8H2,1-2H3,(H,18,19)
InChIKeyXYYIMAIXLCJRJJ-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.07
Rot. Bonds7

About 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoic acid

3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoic acid (PubChem CID 114394105) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoic acid
PubChem CID114394105
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoic acid
SMILESCCCN(C)c1cnn(CC(O)CC(=O)O)c(=O)c1
InChIInChI=1S/C12H19N3O4/c1-3-4-14(2)9-5-11(17)15(13-7-9)8-10(16)6-12(18)19/h5,7,10,16H,3-4,6,8H2,1-2H3,(H,18,19)
InChIKeyXYYIMAIXLCJRJJ-UHFFFAOYSA-N
XLogP-0.07
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoic acid?
The IUPAC name of 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoic acid (CID 114394105) is 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoic acid is CCCN(C)c1cnn(CC(O)CC(=O)O)c(=O)c1.
What is the InChIKey of 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoic acid?
The InChIKey is XYYIMAIXLCJRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-3-4-14(2)9-5-11(17)15(13-7-9)8-10(16)6-12(18)19/h5,7,10,16H,3-4,6,8H2,1-2H3,(H,18,19).
What are the key properties of 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoic acid?
3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoic acid has a molecular weight of 269.30 g/mol, XLogP of -0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]butanoic acid is sourced from PubChem (CID 114394105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).