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

C20H17F3N4O2 — CID 146218785

IUPAC4-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(Oc1cccc2c1CN(c1cn[nH]c(=O)c1C(F)(F)F)C2)c1ccncc1
InChIInChI=1S/C20H17F3N4O2/c1-12(13-5-7-24-8-6-13)29-17-4-2-3-14-10-27(11-15(14)17)16-9-25-26-19(28)18(16)20(21,22)23/h2-9,12H,10-11H2,1H3,(H,26,28)
InChIKeyYPDWGBIMXDRJTG-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.84
Rot. Bonds4

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

4-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218785) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 4-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218785
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name4-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(Oc1cccc2c1CN(c1cn[nH]c(=O)c1C(F)(F)F)C2)c1ccncc1
InChIInChI=1S/C20H17F3N4O2/c1-12(13-5-7-24-8-6-13)29-17-4-2-3-14-10-27(11-15(14)17)16-9-25-26-19(28)18(16)20(21,22)23/h2-9,12H,10-11H2,1H3,(H,26,28)
InChIKeyYPDWGBIMXDRJTG-UHFFFAOYSA-N
XLogP3.84
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218785) is 4-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(Oc1cccc2c1CN(c1cn[nH]c(=O)c1C(F)(F)F)C2)c1ccncc1.
What is the InChIKey of 4-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is YPDWGBIMXDRJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-12(13-5-7-24-8-6-13)29-17-4-2-3-14-10-27(11-15(14)17)16-9-25-26-19(28)18(16)20(21,22)23/h2-9,12H,10-11H2,1H3,(H,26,28).
What are the key properties of 4-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 402.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).