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

C12H16ClF3N4O — CID 106996012

IUPAC4-chloro-5-[(2-methylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC1CC(Nc2cnn(CC(F)(F)F)c(=O)c2Cl)CCN1
InChIInChI=1S/C12H16ClF3N4O/c1-7-4-8(2-3-17-7)19-9-5-18-20(6-12(14,15)16)11(21)10(9)13/h5,7-8,17,19H,2-4,6H2,1H3
InChIKeyFQPASTNFIZLADI-UHFFFAOYSA-N
MW324.73 g/mol
LogP2.01
Rot. Bonds3

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

4-chloro-5-[(2-methylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 106996012) has the molecular formula C12H16ClF3N4O and a molecular weight of 324.73 g/mol. Its IUPAC name is 4-chloro-5-[(2-methylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2-methylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID106996012
Molecular FormulaC12H16ClF3N4O
Molecular Weight324.73 g/mol
Exact Mass324.10
IUPAC Name4-chloro-5-[(2-methylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC1CC(Nc2cnn(CC(F)(F)F)c(=O)c2Cl)CCN1
InChIInChI=1S/C12H16ClF3N4O/c1-7-4-8(2-3-17-7)19-9-5-18-20(6-12(14,15)16)11(21)10(9)13/h5,7-8,17,19H,2-4,6H2,1H3
InChIKeyFQPASTNFIZLADI-UHFFFAOYSA-N
XLogP2.01
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-chloro-5-[(2-methylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2-methylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2-methylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 106996012) is 4-chloro-5-[(2-methylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2-methylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2-methylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC1CC(Nc2cnn(CC(F)(F)F)c(=O)c2Cl)CCN1.
What is the InChIKey of 4-chloro-5-[(2-methylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is FQPASTNFIZLADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N4O/c1-7-4-8(2-3-17-7)19-9-5-18-20(6-12(14,15)16)11(21)10(9)13/h5,7-8,17,19H,2-4,6H2,1H3.
What are the key properties of 4-chloro-5-[(2-methylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-[(2-methylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 324.73 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2-methylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 106996012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).