5-piperidin-1-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)pyridazin-3-one

C12H16F3N3O2 — CID 45200136

IUPAC5-piperidin-1-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)pyridazin-3-one
SMILESO=c1cc(N2CCCCC2)cnn1CC(O)C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)10(19)8-18-11(20)6-9(7-16-18)17-4-2-1-3-5-17/h6-7,10,19H,1-5,8H2
InChIKeyRVWDIJCIYJEJEH-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.16
Rot. Bonds3

About 5-piperidin-1-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)pyridazin-3-one

5-piperidin-1-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)pyridazin-3-one (PubChem CID 45200136) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 5-piperidin-1-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)pyridazin-3-one.

Molecular Properties

Compound Name5-piperidin-1-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)pyridazin-3-one
PubChem CID45200136
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name5-piperidin-1-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)pyridazin-3-one
SMILESO=c1cc(N2CCCCC2)cnn1CC(O)C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)10(19)8-18-11(20)6-9(7-16-18)17-4-2-1-3-5-17/h6-7,10,19H,1-5,8H2
InChIKeyRVWDIJCIYJEJEH-UHFFFAOYSA-N
XLogP1.16
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-piperidin-1-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)pyridazin-3-one?
The IUPAC name of 5-piperidin-1-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)pyridazin-3-one (CID 45200136) is 5-piperidin-1-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)pyridazin-3-one.
What is the SMILES notation for 5-piperidin-1-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)pyridazin-3-one?
The canonical SMILES for 5-piperidin-1-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)pyridazin-3-one is O=c1cc(N2CCCCC2)cnn1CC(O)C(F)(F)F.
What is the InChIKey of 5-piperidin-1-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)pyridazin-3-one?
The InChIKey is RVWDIJCIYJEJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c13-12(14,15)10(19)8-18-11(20)6-9(7-16-18)17-4-2-1-3-5-17/h6-7,10,19H,1-5,8H2.
What are the key properties of 5-piperidin-1-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)pyridazin-3-one?
5-piperidin-1-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)pyridazin-3-one has a molecular weight of 291.27 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-piperidin-1-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)pyridazin-3-one is sourced from PubChem (CID 45200136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).