4-[3-(propoxymethyl)morpholin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C13H18F3N3O3 — CID 167242508

IUPAC4-[3-(propoxymethyl)morpholin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCOCC1COCCN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C13H18F3N3O3/c1-2-4-21-7-9-8-22-5-3-19(9)10-6-17-18-12(20)11(10)13(14,15)16/h6,9H,2-5,7-8H2,1H3,(H,18,20)
InChIKeyLWBQBBHHTZDDRD-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.42
Rot. Bonds5

About 4-[3-(propoxymethyl)morpholin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[3-(propoxymethyl)morpholin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 167242508) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is 4-[3-(propoxymethyl)morpholin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[3-(propoxymethyl)morpholin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID167242508
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Name4-[3-(propoxymethyl)morpholin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCOCC1COCCN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C13H18F3N3O3/c1-2-4-21-7-9-8-22-5-3-19(9)10-6-17-18-12(20)11(10)13(14,15)16/h6,9H,2-5,7-8H2,1H3,(H,18,20)
InChIKeyLWBQBBHHTZDDRD-UHFFFAOYSA-N
XLogP1.42
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.42
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 4-[3-(propoxymethyl)morpholin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[3-(propoxymethyl)morpholin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 167242508) is 4-[3-(propoxymethyl)morpholin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[3-(propoxymethyl)morpholin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[3-(propoxymethyl)morpholin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is CCCOCC1COCCN1c1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-[3-(propoxymethyl)morpholin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is LWBQBBHHTZDDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-2-4-21-7-9-8-22-5-3-19(9)10-6-17-18-12(20)11(10)13(14,15)16/h6,9H,2-5,7-8H2,1H3,(H,18,20).
What are the key properties of 4-[3-(propoxymethyl)morpholin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[3-(propoxymethyl)morpholin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 321.30 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(propoxymethyl)morpholin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 167242508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).