3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile

C12H15F3N4O — CID 103368210

IUPAC3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile
SMILESCCCN(C)c1cnn(CC(C#N)C(F)(F)F)c(=O)c1
InChIInChI=1S/C12H15F3N4O/c1-3-4-18(2)10-5-11(20)19(17-7-10)8-9(6-16)12(13,14)15/h5,7,9H,3-4,8H2,1-2H3
InChIKeyUQFDKOZMTWDZCV-UHFFFAOYSA-N
MW288.27 g/mol
LogP1.79
Rot. Bonds5

About 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile

3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile (PubChem CID 103368210) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile
PubChem CID103368210
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile
SMILESCCCN(C)c1cnn(CC(C#N)C(F)(F)F)c(=O)c1
InChIInChI=1S/C12H15F3N4O/c1-3-4-18(2)10-5-11(20)19(17-7-10)8-9(6-16)12(13,14)15/h5,7,9H,3-4,8H2,1-2H3
InChIKeyUQFDKOZMTWDZCV-UHFFFAOYSA-N
XLogP1.79
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(dimethylamino)-2-(3,3,4,4,4-pentafluorobutyl)-3(2H)-pyridazinone
CID 28871573
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-(dimethylamino)pyridazin-3-one
CID 103366653
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-[ethyl(methyl)amino]pyridazin-3-one
CID 103366657
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-(diethylamino)pyridazin-3-one
CID 103366658
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-[methyl(propyl)amino]pyridazin-3-one
CID 103366659
3,3,3-Trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanenitrile
CID 103368204
3,3,3-Trifluoro-2-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]propanenitrile
CID 103368206
3,3,3-Trifluoro-2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile
CID 103368207
2-[[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanenitrile
CID 103368208
2-[[4-(Diethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanenitrile
CID 103368209
3,3,3-Trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanenitrile
CID 106548687
2-[[4-(Dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanenitrile
CID 113807739

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile (CID 103368210) is 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile is CCCN(C)c1cnn(CC(C#N)C(F)(F)F)c(=O)c1.
What is the InChIKey of 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile?
The InChIKey is UQFDKOZMTWDZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O/c1-3-4-18(2)10-5-11(20)19(17-7-10)8-9(6-16)12(13,14)15/h5,7,9H,3-4,8H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile?
3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile has a molecular weight of 288.27 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile is sourced from PubChem (CID 103368210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).