5-(4-aminopiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C11H14ClF3N4O — CID 114443570

IUPAC5-(4-aminopiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESNC1CCN(c2cnn(CC(F)(F)F)c(=O)c2Cl)CC1
InChIInChI=1S/C11H14ClF3N4O/c12-9-8(18-3-1-7(16)2-4-18)5-17-19(10(9)20)6-11(13,14)15/h5,7H,1-4,6,16H2
InChIKeyOOROBUXTGITRII-UHFFFAOYSA-N
MW310.71 g/mol
LogP1.39
Rot. Bonds2

About 5-(4-aminopiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one

5-(4-aminopiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114443570) has the molecular formula C11H14ClF3N4O and a molecular weight of 310.71 g/mol. Its IUPAC name is 5-(4-aminopiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(4-aminopiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114443570
Molecular FormulaC11H14ClF3N4O
Molecular Weight310.71 g/mol
Exact Mass310.08
IUPAC Name5-(4-aminopiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESNC1CCN(c2cnn(CC(F)(F)F)c(=O)c2Cl)CC1
InChIInChI=1S/C11H14ClF3N4O/c12-9-8(18-3-1-7(16)2-4-18)5-17-19(10(9)20)6-11(13,14)15/h5,7H,1-4,6,16H2
InChIKeyOOROBUXTGITRII-UHFFFAOYSA-N
XLogP1.39
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminopiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-(4-aminopiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114443570) is 5-(4-aminopiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-(4-aminopiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-(4-aminopiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one is NC1CCN(c2cnn(CC(F)(F)F)c(=O)c2Cl)CC1.
What is the InChIKey of 5-(4-aminopiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is OOROBUXTGITRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N4O/c12-9-8(18-3-1-7(16)2-4-18)5-17-19(10(9)20)6-11(13,14)15/h5,7H,1-4,6,16H2.
What are the key properties of 5-(4-aminopiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-(4-aminopiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 310.71 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminopiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114443570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).