4-[5-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C15H12F3N3O3 — CID 146219130

IUPAC4-[5-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(-n2cc3ccc(OCCO)cc3c2)c1C(F)(F)F
InChIInChI=1S/C15H12F3N3O3/c16-15(17,18)13-12(6-19-20-14(13)23)21-7-9-1-2-11(24-4-3-22)5-10(9)8-21/h1-2,5-8,22H,3-4H2,(H,20,23)
InChIKeyPFOBCOASVUVIFM-UHFFFAOYSA-N
MW339.27 g/mol
LogP2.10
Rot. Bonds4

About 4-[5-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[5-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146219130) has the molecular formula C15H12F3N3O3 and a molecular weight of 339.27 g/mol. Its IUPAC name is 4-[5-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[5-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146219130
Molecular FormulaC15H12F3N3O3
Molecular Weight339.27 g/mol
Exact Mass339.08
IUPAC Name4-[5-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(-n2cc3ccc(OCCO)cc3c2)c1C(F)(F)F
InChIInChI=1S/C15H12F3N3O3/c16-15(17,18)13-12(6-19-20-14(13)23)21-7-9-1-2-11(24-4-3-22)5-10(9)8-21/h1-2,5-8,22H,3-4H2,(H,20,23)
InChIKeyPFOBCOASVUVIFM-UHFFFAOYSA-N
XLogP2.10
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[5-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146219130) is 4-[5-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[5-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[5-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(-n2cc3ccc(OCCO)cc3c2)c1C(F)(F)F.
What is the InChIKey of 4-[5-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is PFOBCOASVUVIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O3/c16-15(17,18)13-12(6-19-20-14(13)23)21-7-9-1-2-11(24-4-3-22)5-10(9)8-21/h1-2,5-8,22H,3-4H2,(H,20,23).
What are the key properties of 4-[5-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[5-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 339.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146219130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).