2-amino-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]propanoic acid

C12H19N5O3 — CID 114393939

IUPAC2-amino-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]propanoic acid
SMILESCN1CCN(c2cnn(CC(N)C(=O)O)c(=O)c2)CC1
InChIInChI=1S/C12H19N5O3/c1-15-2-4-16(5-3-15)9-6-11(18)17(14-7-9)8-10(13)12(19)20/h6-7,10H,2-5,8,13H2,1H3,(H,19,20)
InChIKeyOOUGUJYDCWDZIL-UHFFFAOYSA-N
MW281.32 g/mol
LogP-1.59
Rot. Bonds4

About 2-amino-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]propanoic acid

2-amino-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]propanoic acid (PubChem CID 114393939) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-amino-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]propanoic acid
PubChem CID114393939
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name2-amino-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]propanoic acid
SMILESCN1CCN(c2cnn(CC(N)C(=O)O)c(=O)c2)CC1
InChIInChI=1S/C12H19N5O3/c1-15-2-4-16(5-3-15)9-6-11(18)17(14-7-9)8-10(13)12(19)20/h6-7,10H,2-5,8,13H2,1H3,(H,19,20)
InChIKeyOOUGUJYDCWDZIL-UHFFFAOYSA-N
XLogP-1.59
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]propanoic acid (CID 114393939) is 2-amino-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]propanoic acid is CN1CCN(c2cnn(CC(N)C(=O)O)c(=O)c2)CC1.
What is the InChIKey of 2-amino-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]propanoic acid?
The InChIKey is OOUGUJYDCWDZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-15-2-4-16(5-3-15)9-6-11(18)17(14-7-9)8-10(13)12(19)20/h6-7,10H,2-5,8,13H2,1H3,(H,19,20).
What are the key properties of 2-amino-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]propanoic acid?
2-amino-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]propanoic acid has a molecular weight of 281.32 g/mol, XLogP of -1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]propanoic acid is sourced from PubChem (CID 114393939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).