3-[[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]methoxy]propanoic acid

C13H16F3N3O5 — CID 167173369

IUPAC3-[[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]methoxy]propanoic acid
SMILESO=C(O)CCOCC1COCCN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C13H16F3N3O5/c14-13(15,16)11-9(5-17-18-12(11)22)19-2-4-24-7-8(19)6-23-3-1-10(20)21/h5,8H,1-4,6-7H2,(H,18,22)(H,20,21)
InChIKeyIEHRYXUQCOOMML-UHFFFAOYSA-N
MW351.28 g/mol
LogP0.49
Rot. Bonds6

About 3-[[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]methoxy]propanoic acid

3-[[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]methoxy]propanoic acid (PubChem CID 167173369) has the molecular formula C13H16F3N3O5 and a molecular weight of 351.28 g/mol. Its IUPAC name is 3-[[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]methoxy]propanoic acid
PubChem CID167173369
Molecular FormulaC13H16F3N3O5
Molecular Weight351.28 g/mol
Exact Mass351.10
IUPAC Name3-[[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]methoxy]propanoic acid
SMILESO=C(O)CCOCC1COCCN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C13H16F3N3O5/c14-13(15,16)11-9(5-17-18-12(11)22)19-2-4-24-7-8(19)6-23-3-1-10(20)21/h5,8H,1-4,6-7H2,(H,18,22)(H,20,21)
InChIKeyIEHRYXUQCOOMML-UHFFFAOYSA-N
XLogP0.49
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]methoxy]propanoic acid (CID 167173369) is 3-[[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]methoxy]propanoic acid is O=C(O)CCOCC1COCCN1c1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-[[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]methoxy]propanoic acid?
The InChIKey is IEHRYXUQCOOMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O5/c14-13(15,16)11-9(5-17-18-12(11)22)19-2-4-24-7-8(19)6-23-3-1-10(20)21/h5,8H,1-4,6-7H2,(H,18,22)(H,20,21).
What are the key properties of 3-[[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]methoxy]propanoic acid?
3-[[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]methoxy]propanoic acid has a molecular weight of 351.28 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]methoxy]propanoic acid is sourced from PubChem (CID 167173369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).