2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one

C11H12F3N3O2 — CID 126857487

IUPAC2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCN1CC(Cn2nc(C(F)(F)F)ccc2=O)CC1=O
InChIInChI=1S/C11H12F3N3O2/c1-16-5-7(4-10(16)19)6-17-9(18)3-2-8(15-17)11(12,13)14/h2-3,7H,4-6H2,1H3
InChIKeyAPVLYDNOHIREAH-UHFFFAOYSA-N
MW275.23 g/mol
LogP0.74
Rot. Bonds2

About 2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one

2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 126857487) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one
PubChem CID126857487
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCN1CC(Cn2nc(C(F)(F)F)ccc2=O)CC1=O
InChIInChI=1S/C11H12F3N3O2/c1-16-5-7(4-10(16)19)6-17-9(18)3-2-8(15-17)11(12,13)14/h2-3,7H,4-6H2,1H3
InChIKeyAPVLYDNOHIREAH-UHFFFAOYSA-N
XLogP0.74
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one (CID 126857487) is 2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one is CN1CC(Cn2nc(C(F)(F)F)ccc2=O)CC1=O.
What is the InChIKey of 2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is APVLYDNOHIREAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c1-16-5-7(4-10(16)19)6-17-9(18)3-2-8(15-17)11(12,13)14/h2-3,7H,4-6H2,1H3.
What are the key properties of 2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one?
2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 275.23 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 126857487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).