4-(1-propoxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one

C11H15F3N2O3 — CID 170221596

IUPAC4-(1-propoxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCOCC(C)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C11H15F3N2O3/c1-3-4-18-6-7(2)19-8-5-15-16-10(17)9(8)11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyRLJQZGGRYXVNIA-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.98
Rot. Bonds6

About 4-(1-propoxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one

4-(1-propoxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 170221596) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is 4-(1-propoxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(1-propoxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID170221596
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Name4-(1-propoxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCOCC(C)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C11H15F3N2O3/c1-3-4-18-6-7(2)19-8-5-15-16-10(17)9(8)11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyRLJQZGGRYXVNIA-UHFFFAOYSA-N
XLogP1.98
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-propoxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(1-propoxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 170221596) is 4-(1-propoxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(1-propoxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(1-propoxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one is CCCOCC(C)Oc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-(1-propoxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is RLJQZGGRYXVNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c1-3-4-18-6-7(2)19-8-5-15-16-10(17)9(8)11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H,16,17).
What are the key properties of 4-(1-propoxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(1-propoxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 280.25 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-propoxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 170221596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).