4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoic acid

C11H13F3N2O5 — CID 146219162

IUPAC4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoic acid
SMILESO=C(O)CCCOCCOc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C11H13F3N2O5/c12-11(13,14)9-7(6-15-16-10(9)19)21-5-4-20-3-1-2-8(17)18/h6H,1-5H2,(H,16,19)(H,17,18)
InChIKeyCCQPATODAODUJK-UHFFFAOYSA-N
MW310.23 g/mol
LogP1.05
Rot. Bonds8

About 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoic acid

4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoic acid (PubChem CID 146219162) has the molecular formula C11H13F3N2O5 and a molecular weight of 310.23 g/mol. Its IUPAC name is 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoic acid
PubChem CID146219162
Molecular FormulaC11H13F3N2O5
Molecular Weight310.23 g/mol
Exact Mass310.08
IUPAC Name4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoic acid
SMILESO=C(O)CCCOCCOc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C11H13F3N2O5/c12-11(13,14)9-7(6-15-16-10(9)19)21-5-4-20-3-1-2-8(17)18/h6H,1-5H2,(H,16,19)(H,17,18)
InChIKeyCCQPATODAODUJK-UHFFFAOYSA-N
XLogP1.05
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]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 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoic acid?
The IUPAC name of 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoic acid (CID 146219162) is 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoic acid?
The canonical SMILES for 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoic acid is O=C(O)CCCOCCOc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoic acid?
The InChIKey is CCQPATODAODUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O5/c12-11(13,14)9-7(6-15-16-10(9)19)21-5-4-20-3-1-2-8(17)18/h6H,1-5H2,(H,16,19)(H,17,18).
What are the key properties of 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoic acid?
4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoic acid has a molecular weight of 310.23 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoic acid is sourced from PubChem (CID 146219162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).