5-[4-(dimethylamino)-6-oxopyridazin-1-yl]pentanoic acid

C11H17N3O3 — CID 114393864

IUPAC5-[4-(dimethylamino)-6-oxopyridazin-1-yl]pentanoic acid
SMILESCN(C)c1cnn(CCCCC(=O)O)c(=O)c1
InChIInChI=1S/C11H17N3O3/c1-13(2)9-7-10(15)14(12-8-9)6-4-3-5-11(16)17/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyPCMDWIKHZBKOGD-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.56
Rot. Bonds6

About 5-[4-(dimethylamino)-6-oxopyridazin-1-yl]pentanoic acid

5-[4-(dimethylamino)-6-oxopyridazin-1-yl]pentanoic acid (PubChem CID 114393864) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-[4-(dimethylamino)-6-oxopyridazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4-(dimethylamino)-6-oxopyridazin-1-yl]pentanoic acid
PubChem CID114393864
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name5-[4-(dimethylamino)-6-oxopyridazin-1-yl]pentanoic acid
SMILESCN(C)c1cnn(CCCCC(=O)O)c(=O)c1
InChIInChI=1S/C11H17N3O3/c1-13(2)9-7-10(15)14(12-8-9)6-4-3-5-11(16)17/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyPCMDWIKHZBKOGD-UHFFFAOYSA-N
XLogP0.56
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)-6-oxopyridazin-1-yl]pentanoic acid?
The IUPAC name of 5-[4-(dimethylamino)-6-oxopyridazin-1-yl]pentanoic acid (CID 114393864) is 5-[4-(dimethylamino)-6-oxopyridazin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[4-(dimethylamino)-6-oxopyridazin-1-yl]pentanoic acid?
The canonical SMILES for 5-[4-(dimethylamino)-6-oxopyridazin-1-yl]pentanoic acid is CN(C)c1cnn(CCCCC(=O)O)c(=O)c1.
What is the InChIKey of 5-[4-(dimethylamino)-6-oxopyridazin-1-yl]pentanoic acid?
The InChIKey is PCMDWIKHZBKOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-13(2)9-7-10(15)14(12-8-9)6-4-3-5-11(16)17/h7-8H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 5-[4-(dimethylamino)-6-oxopyridazin-1-yl]pentanoic acid?
5-[4-(dimethylamino)-6-oxopyridazin-1-yl]pentanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)-6-oxopyridazin-1-yl]pentanoic acid is sourced from PubChem (CID 114393864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).