3-hydroxy-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanoic acid

C13H20N4O4 — CID 114393941

IUPAC3-hydroxy-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanoic acid
SMILESCN1CCN(c2cnn(CC(O)CC(=O)O)c(=O)c2)CC1
InChIInChI=1S/C13H20N4O4/c1-15-2-4-16(5-3-15)10-6-12(19)17(14-8-10)9-11(18)7-13(20)21/h6,8,11,18H,2-5,7,9H2,1H3,(H,20,21)
InChIKeyGAPJIFQYXIRMEI-UHFFFAOYSA-N
MW296.33 g/mol
LogP-1.17
Rot. Bonds5

About 3-hydroxy-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanoic acid

3-hydroxy-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanoic acid (PubChem CID 114393941) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-hydroxy-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanoic acid
PubChem CID114393941
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name3-hydroxy-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanoic acid
SMILESCN1CCN(c2cnn(CC(O)CC(=O)O)c(=O)c2)CC1
InChIInChI=1S/C13H20N4O4/c1-15-2-4-16(5-3-15)10-6-12(19)17(14-8-10)9-11(18)7-13(20)21/h6,8,11,18H,2-5,7,9H2,1H3,(H,20,21)
InChIKeyGAPJIFQYXIRMEI-UHFFFAOYSA-N
XLogP-1.17
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-hydroxy-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanoic acid?
The IUPAC name of 3-hydroxy-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanoic acid (CID 114393941) is 3-hydroxy-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanoic acid is CN1CCN(c2cnn(CC(O)CC(=O)O)c(=O)c2)CC1.
What is the InChIKey of 3-hydroxy-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanoic acid?
The InChIKey is GAPJIFQYXIRMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-15-2-4-16(5-3-15)10-6-12(19)17(14-8-10)9-11(18)7-13(20)21/h6,8,11,18H,2-5,7,9H2,1H3,(H,20,21).
What are the key properties of 3-hydroxy-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanoic acid?
3-hydroxy-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanoic acid has a molecular weight of 296.33 g/mol, XLogP of -1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanoic acid is sourced from PubChem (CID 114393941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).