2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one

C13H19F3N4O — CID 114393657

IUPAC2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
SMILESCC1CCCN(c2cnn(C(CN)C(F)(F)F)c(=O)c2)C1
InChIInChI=1S/C13H19F3N4O/c1-9-3-2-4-19(8-9)10-5-12(21)20(18-7-10)11(6-17)13(14,15)16/h5,7,9,11H,2-4,6,8,17H2,1H3
InChIKeyQCLTUWYEPVAPND-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.54
Rot. Bonds3

About 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one

2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one (PubChem CID 114393657) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
PubChem CID114393657
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
SMILESCC1CCCN(c2cnn(C(CN)C(F)(F)F)c(=O)c2)C1
InChIInChI=1S/C13H19F3N4O/c1-9-3-2-4-19(8-9)10-5-12(21)20(18-7-10)11(6-17)13(14,15)16/h5,7,9,11H,2-4,6,8,17H2,1H3
InChIKeyQCLTUWYEPVAPND-UHFFFAOYSA-N
XLogP1.54
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methylpiperidin-1-yl)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 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one?
The IUPAC name of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one (CID 114393657) is 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one is CC1CCCN(c2cnn(C(CN)C(F)(F)F)c(=O)c2)C1.
What is the InChIKey of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one?
The InChIKey is QCLTUWYEPVAPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-9-3-2-4-19(8-9)10-5-12(21)20(18-7-10)11(6-17)13(14,15)16/h5,7,9,11H,2-4,6,8,17H2,1H3.
What are the key properties of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one?
2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one has a molecular weight of 304.32 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one is sourced from PubChem (CID 114393657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).