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

C12H16ClF3N4O — CID 114446439

IUPAC5-(3-amino-5-methylpiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC1CC(N)CN(c2cnn(CC(F)(F)F)c(=O)c2Cl)C1
InChIInChI=1S/C12H16ClF3N4O/c1-7-2-8(17)5-19(4-7)9-3-18-20(6-12(14,15)16)11(21)10(9)13/h3,7-8H,2,4-6,17H2,1H3
InChIKeyFVZVUENBADKGNA-UHFFFAOYSA-N
MW324.73 g/mol
LogP1.63
Rot. Bonds2

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

5-(3-amino-5-methylpiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114446439) has the molecular formula C12H16ClF3N4O and a molecular weight of 324.73 g/mol. Its IUPAC name is 5-(3-amino-5-methylpiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(3-amino-5-methylpiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114446439
Molecular FormulaC12H16ClF3N4O
Molecular Weight324.73 g/mol
Exact Mass324.10
IUPAC Name5-(3-amino-5-methylpiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC1CC(N)CN(c2cnn(CC(F)(F)F)c(=O)c2Cl)C1
InChIInChI=1S/C12H16ClF3N4O/c1-7-2-8(17)5-19(4-7)9-3-18-20(6-12(14,15)16)11(21)10(9)13/h3,7-8H,2,4-6,17H2,1H3
InChIKeyFVZVUENBADKGNA-UHFFFAOYSA-N
XLogP1.63
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-5-methylpiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-(3-amino-5-methylpiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114446439) is 5-(3-amino-5-methylpiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-(3-amino-5-methylpiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-(3-amino-5-methylpiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC1CC(N)CN(c2cnn(CC(F)(F)F)c(=O)c2Cl)C1.
What is the InChIKey of 5-(3-amino-5-methylpiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is FVZVUENBADKGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N4O/c1-7-2-8(17)5-19(4-7)9-3-18-20(6-12(14,15)16)11(21)10(9)13/h3,7-8H,2,4-6,17H2,1H3.
What are the key properties of 5-(3-amino-5-methylpiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-(3-amino-5-methylpiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 324.73 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-5-methylpiperidin-1-yl)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114446439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).