4-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C19H15F3N4O2 — CID 146218374

IUPAC4-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3cccc(OCc4ccncc4)c3C2)c1C(F)(F)F
InChIInChI=1S/C19H15F3N4O2/c20-19(21,22)17-15(8-24-25-18(17)27)26-9-13-2-1-3-16(14(13)10-26)28-11-12-4-6-23-7-5-12/h1-8H,9-11H2,(H,25,27)
InChIKeyVRFKKFMDJSNHCI-UHFFFAOYSA-N
MW388.35 g/mol
LogP3.28
Rot. Bonds4

About 4-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218374) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is 4-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218374
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name4-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3cccc(OCc4ccncc4)c3C2)c1C(F)(F)F
InChIInChI=1S/C19H15F3N4O2/c20-19(21,22)17-15(8-24-25-18(17)27)26-9-13-2-1-3-16(14(13)10-26)28-11-12-4-6-23-7-5-12/h1-8H,9-11H2,(H,25,27)
InChIKeyVRFKKFMDJSNHCI-UHFFFAOYSA-N
XLogP3.28
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218374) is 4-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(N2Cc3cccc(OCc4ccncc4)c3C2)c1C(F)(F)F.
What is the InChIKey of 4-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is VRFKKFMDJSNHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c20-19(21,22)17-15(8-24-25-18(17)27)26-9-13-2-1-3-16(14(13)10-26)28-11-12-4-6-23-7-5-12/h1-8H,9-11H2,(H,25,27).
What are the key properties of 4-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 388.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).