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

C17H17F3N4O2 — CID 154825980

IUPAC5-[4-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3cccc(N4CCC(O)C4)c3C2)C1C(F)(F)F
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)15-14(6-21-22-16(15)26)24-7-10-2-1-3-13(12(10)9-24)23-5-4-11(25)8-23/h1-3,6,11,15,25H,4-5,7-9H2
InChIKeyHQFSOBPGUIBNFH-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.59
Rot. Bonds2

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

5-[4-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825980) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 5-[4-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[4-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825980
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name5-[4-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3cccc(N4CCC(O)C4)c3C2)C1C(F)(F)F
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)15-14(6-21-22-16(15)26)24-7-10-2-1-3-13(12(10)9-24)23-5-4-11(25)8-23/h1-3,6,11,15,25H,4-5,7-9H2
InChIKeyHQFSOBPGUIBNFH-UHFFFAOYSA-N
XLogP2.59
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[4-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825980) is 5-[4-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[4-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[4-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is O=C1N=NC=C(N2Cc3cccc(N4CCC(O)C4)c3C2)C1C(F)(F)F.
What is the InChIKey of 5-[4-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is HQFSOBPGUIBNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c18-17(19,20)15-14(6-21-22-16(15)26)24-7-10-2-1-3-13(12(10)9-24)23-5-4-11(25)8-23/h1-3,6,11,15,25H,4-5,7-9H2.
What are the key properties of 5-[4-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[4-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 366.34 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).