5-(5-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one

C17H17F3N4O2 — CID 154825895

IUPAC5-(5-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3ccc(OC4CCNC4)cc3C2)C1C(F)(F)F
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)15-14(7-22-23-16(15)25)24-8-10-1-2-12(5-11(10)9-24)26-13-3-4-21-6-13/h1-2,5,7,13,15,21H,3-4,6,8-9H2
InChIKeyZQOINDRFVAGIAV-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.76
Rot. Bonds3

About 5-(5-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one

5-(5-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825895) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 5-(5-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-(5-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825895
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name5-(5-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3ccc(OC4CCNC4)cc3C2)C1C(F)(F)F
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)15-14(7-22-23-16(15)25)24-8-10-1-2-12(5-11(10)9-24)26-13-3-4-21-6-13/h1-2,5,7,13,15,21H,3-4,6,8-9H2
InChIKeyZQOINDRFVAGIAV-UHFFFAOYSA-N
XLogP2.76
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-(5-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825895) is 5-(5-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-(5-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-(5-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is O=C1N=NC=C(N2Cc3ccc(OC4CCNC4)cc3C2)C1C(F)(F)F.
What is the InChIKey of 5-(5-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is ZQOINDRFVAGIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c18-17(19,20)15-14(7-22-23-16(15)25)24-8-10-1-2-12(5-11(10)9-24)26-13-3-4-21-6-13/h1-2,5,7,13,15,21H,3-4,6,8-9H2.
What are the key properties of 5-(5-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-(5-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 366.34 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).