4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one

C12H18F3N3O — CID 174421173

IUPAC4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one
SMILESCC(C)Cn1nc(C(F)(F)F)cc(CN(C)C)c1=O
InChIInChI=1S/C12H18F3N3O/c1-8(2)6-18-11(19)9(7-17(3)4)5-10(16-18)12(13,14)15/h5,8H,6-7H2,1-4H3
InChIKeyZVDWHMRTWHZEGS-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.98
Rot. Bonds4

About 4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one

4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 174421173) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one
PubChem CID174421173
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one
SMILESCC(C)Cn1nc(C(F)(F)F)cc(CN(C)C)c1=O
InChIInChI=1S/C12H18F3N3O/c1-8(2)6-18-11(19)9(7-17(3)4)5-10(16-18)12(13,14)15/h5,8H,6-7H2,1-4H3
InChIKeyZVDWHMRTWHZEGS-UHFFFAOYSA-N
XLogP1.98
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)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-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one (CID 174421173) is 4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one is CC(C)Cn1nc(C(F)(F)F)cc(CN(C)C)c1=O.
What is the InChIKey of 4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is ZVDWHMRTWHZEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-8(2)6-18-11(19)9(7-17(3)4)5-10(16-18)12(13,14)15/h5,8H,6-7H2,1-4H3.
What are the key properties of 4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one?
4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 277.29 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 174421173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).