3-[2-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]-1H-pyridazin-6-one

C11H9F3N4O2 — CID 162460395

IUPAC3-[2-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2cnc(OCCC(F)(F)F)nc2)n[nH]1
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)3-4-20-10-15-5-7(6-16-10)8-1-2-9(19)18-17-8/h1-2,5-6H,3-4H2,(H,18,19)
InChIKeyXGQBBSFLDXLACP-UHFFFAOYSA-N
MW286.21 g/mol
LogP1.56
Rot. Bonds4

About 3-[2-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]-1H-pyridazin-6-one

3-[2-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]-1H-pyridazin-6-one (PubChem CID 162460395) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 3-[2-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]-1H-pyridazin-6-one
PubChem CID162460395
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name3-[2-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2cnc(OCCC(F)(F)F)nc2)n[nH]1
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)3-4-20-10-15-5-7(6-16-10)8-1-2-9(19)18-17-8/h1-2,5-6H,3-4H2,(H,18,19)
InChIKeyXGQBBSFLDXLACP-UHFFFAOYSA-N
XLogP1.56
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[2-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]-1H-pyridazin-6-one (CID 162460395) is 3-[2-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[2-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]-1H-pyridazin-6-one is O=c1ccc(-c2cnc(OCCC(F)(F)F)nc2)n[nH]1.
What is the InChIKey of 3-[2-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]-1H-pyridazin-6-one?
The InChIKey is XGQBBSFLDXLACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c12-11(13,14)3-4-20-10-15-5-7(6-16-10)8-1-2-9(19)18-17-8/h1-2,5-6H,3-4H2,(H,18,19).
What are the key properties of 3-[2-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]-1H-pyridazin-6-one?
3-[2-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]-1H-pyridazin-6-one has a molecular weight of 286.21 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 162460395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).