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

C12H19ClF3N3O — CID 174421172

IUPAC4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one;hydrochloride
SMILESCC(C)Cn1nc(C(F)(F)F)cc(CN(C)C)c1=O.Cl
InChIInChI=1S/C12H18F3N3O.ClH/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;1H
InChIKeyGECDWZBMPCOHCW-UHFFFAOYSA-N
MW313.75 g/mol
LogP2.40
Rot. Bonds4

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

4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one;hydrochloride (PubChem CID 174421172) has the molecular formula C12H19ClF3N3O and a molecular weight of 313.75 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one;hydrochloride.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one;hydrochloride
PubChem CID174421172
Molecular FormulaC12H19ClF3N3O
Molecular Weight313.75 g/mol
Exact Mass313.12
IUPAC Name4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one;hydrochloride
SMILESCC(C)Cn1nc(C(F)(F)F)cc(CN(C)C)c1=O.Cl
InChIInChI=1S/C12H18F3N3O.ClH/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;1H
InChIKeyGECDWZBMPCOHCW-UHFFFAOYSA-N
XLogP2.40
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-Dimethyl-6-(trifluoromethyl)pyridazin-3-one;ethane
CID 142521701
4-[(Dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one
CID 174421173
6-oxo-N,1-dipropyl-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 53510708
2-[3-Methyl-6-oxo-5-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]acetonitrile
CID 86775702
1-butyl-N-methyl-6-oxo-N-(3,3,3-trifluoropropyl)pyridazine-3-carboxamide
CID 86833465
6-oxo-N-prop-2-enyl-1-propyl-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 133594349
1-butyl-6-oxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 133594360
1-methyl-6-oxo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 133594375
2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 154762737
4-Methyl-2-propyl-6-(trifluoromethyl)pyridazin-3-one
CID 162611344
N-ethyl-1-methyl-N-(2-methylprop-2-enyl)-6-oxopyridazine-3-carboxamide
CID 78800064
6-Methyl-4-(methylaminomethyl)-2-(2-methylpropyl)pyridazin-3-one
CID 82442860

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one;hydrochloride?
The IUPAC name of 4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one;hydrochloride (CID 174421172) is 4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one;hydrochloride.
What is the SMILES notation for 4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one;hydrochloride?
The canonical SMILES for 4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one;hydrochloride is CC(C)Cn1nc(C(F)(F)F)cc(CN(C)C)c1=O.Cl.
What is the InChIKey of 4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one;hydrochloride?
The InChIKey is GECDWZBMPCOHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O.ClH/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;1H.
What are the key properties of 4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one;hydrochloride?
4-[(dimethylamino)methyl]-2-(2-methylpropyl)-6-(trifluoromethyl)pyridazin-3-one;hydrochloride has a molecular weight of 313.75 g/mol, XLogP of 2.40, 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;hydrochloride is sourced from PubChem (CID 174421172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).