3-hydroxy-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]butanoic acid

C12H19N3O5 — CID 114393964

IUPAC3-hydroxy-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]butanoic acid
SMILESCOCCN(C)c1cnn(CC(O)CC(=O)O)c(=O)c1
InChIInChI=1S/C12H19N3O5/c1-14(3-4-20-2)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)
InChIKeyUKRNJBKWHFCGGF-UHFFFAOYSA-N
MW285.30 g/mol
LogP-0.84
Rot. Bonds8

About 3-hydroxy-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]butanoic acid

3-hydroxy-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]butanoic acid (PubChem CID 114393964) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-hydroxy-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]butanoic acid
PubChem CID114393964
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name3-hydroxy-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]butanoic acid
SMILESCOCCN(C)c1cnn(CC(O)CC(=O)O)c(=O)c1
InChIInChI=1S/C12H19N3O5/c1-14(3-4-20-2)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)
InChIKeyUKRNJBKWHFCGGF-UHFFFAOYSA-N
XLogP-0.84
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]butanoic acid?
The IUPAC name of 3-hydroxy-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]butanoic acid (CID 114393964) is 3-hydroxy-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]butanoic acid is COCCN(C)c1cnn(CC(O)CC(=O)O)c(=O)c1.
What is the InChIKey of 3-hydroxy-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]butanoic acid?
The InChIKey is UKRNJBKWHFCGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-14(3-4-20-2)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-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]butanoic acid?
3-hydroxy-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]butanoic acid has a molecular weight of 285.30 g/mol, XLogP of -0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]butanoic acid is sourced from PubChem (CID 114393964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).