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

C15H11F4N3O3 — CID 146218874

IUPAC4-[5-fluoro-6-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(-n2cc3cc(F)c(OCCO)cc3c2)c1C(F)(F)F
InChIInChI=1S/C15H11F4N3O3/c16-10-3-8-6-22(7-9(8)4-12(10)25-2-1-23)11-5-20-21-14(24)13(11)15(17,18)19/h3-7,23H,1-2H2,(H,21,24)
InChIKeyQZEXJAOCRMGZGC-UHFFFAOYSA-N
MW357.26 g/mol
LogP2.24
Rot. Bonds4

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

4-[5-fluoro-6-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218874) has the molecular formula C15H11F4N3O3 and a molecular weight of 357.26 g/mol. Its IUPAC name is 4-[5-fluoro-6-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[5-fluoro-6-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218874
Molecular FormulaC15H11F4N3O3
Molecular Weight357.26 g/mol
Exact Mass357.07
IUPAC Name4-[5-fluoro-6-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(-n2cc3cc(F)c(OCCO)cc3c2)c1C(F)(F)F
InChIInChI=1S/C15H11F4N3O3/c16-10-3-8-6-22(7-9(8)4-12(10)25-2-1-23)11-5-20-21-14(24)13(11)15(17,18)19/h3-7,23H,1-2H2,(H,21,24)
InChIKeyQZEXJAOCRMGZGC-UHFFFAOYSA-N
XLogP2.24
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 146218513
CID 146218513
CID 146218188
CID 146218188
CID 146218192
CID 146218192
CID 146218296
CID 146218296
CID 146218374
CID 146218374
CID 146218395
CID 146218395
CID 146218469
CID 146218469
CID 146218557
CID 146218557
CID 146218626
CID 146218626
CID 146218636
CID 146218636
CID 146218658
CID 146218658
CID 146218878
CID 146218878

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-6-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[5-fluoro-6-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218874) is 4-[5-fluoro-6-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[5-fluoro-6-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[5-fluoro-6-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(-n2cc3cc(F)c(OCCO)cc3c2)c1C(F)(F)F.
What is the InChIKey of 4-[5-fluoro-6-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is QZEXJAOCRMGZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N3O3/c16-10-3-8-6-22(7-9(8)4-12(10)25-2-1-23)11-5-20-21-14(24)13(11)15(17,18)19/h3-7,23H,1-2H2,(H,21,24).
What are the key properties of 4-[5-fluoro-6-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[5-fluoro-6-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 357.26 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-6-(2-hydroxyethoxy)isoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).