4-chloro-5-[(6-oxopiperidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C11H12ClF3N4O2 — CID 114437936

IUPAC4-chloro-5-[(6-oxopiperidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=C1CCC(Nc2cnn(CC(F)(F)F)c(=O)c2Cl)CN1
InChIInChI=1S/C11H12ClF3N4O2/c12-9-7(18-6-1-2-8(20)16-3-6)4-17-19(10(9)21)5-11(13,14)15/h4,6,18H,1-3,5H2,(H,16,20)
InChIKeyBKJLVGQKUXPWES-UHFFFAOYSA-N
MW324.69 g/mol
LogP1.15
Rot. Bonds3

About 4-chloro-5-[(6-oxopiperidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-[(6-oxopiperidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114437936) has the molecular formula C11H12ClF3N4O2 and a molecular weight of 324.69 g/mol. Its IUPAC name is 4-chloro-5-[(6-oxopiperidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(6-oxopiperidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114437936
Molecular FormulaC11H12ClF3N4O2
Molecular Weight324.69 g/mol
Exact Mass324.06
IUPAC Name4-chloro-5-[(6-oxopiperidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=C1CCC(Nc2cnn(CC(F)(F)F)c(=O)c2Cl)CN1
InChIInChI=1S/C11H12ClF3N4O2/c12-9-7(18-6-1-2-8(20)16-3-6)4-17-19(10(9)21)5-11(13,14)15/h4,6,18H,1-3,5H2,(H,16,20)
InChIKeyBKJLVGQKUXPWES-UHFFFAOYSA-N
XLogP1.15
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.69
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(6-oxopiperidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(6-oxopiperidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114437936) is 4-chloro-5-[(6-oxopiperidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(6-oxopiperidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(6-oxopiperidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is O=C1CCC(Nc2cnn(CC(F)(F)F)c(=O)c2Cl)CN1.
What is the InChIKey of 4-chloro-5-[(6-oxopiperidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is BKJLVGQKUXPWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N4O2/c12-9-7(18-6-1-2-8(20)16-3-6)4-17-19(10(9)21)5-11(13,14)15/h4,6,18H,1-3,5H2,(H,16,20).
What are the key properties of 4-chloro-5-[(6-oxopiperidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-[(6-oxopiperidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 324.69 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(6-oxopiperidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114437936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).