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

C12H15F3N4O2 — CID 103368207

IUPAC3,3,3-trifluoro-2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile
SMILESCOCCN(C)c1cnn(CC(C#N)C(F)(F)F)c(=O)c1
InChIInChI=1S/C12H15F3N4O2/c1-18(3-4-21-2)10-5-11(20)19(17-7-10)8-9(6-16)12(13,14)15/h5,7,9H,3-4,8H2,1-2H3
InChIKeyGQXLCIOQMXEOHK-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.03
Rot. Bonds6

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

3,3,3-trifluoro-2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile (PubChem CID 103368207) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile
PubChem CID103368207
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name3,3,3-trifluoro-2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile
SMILESCOCCN(C)c1cnn(CC(C#N)C(F)(F)F)c(=O)c1
InChIInChI=1S/C12H15F3N4O2/c1-18(3-4-21-2)10-5-11(20)19(17-7-10)8-9(6-16)12(13,14)15/h5,7,9H,3-4,8H2,1-2H3
InChIKeyGQXLCIOQMXEOHK-UHFFFAOYSA-N
XLogP1.03
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,3,3-trifluoro-2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile with MolForge

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Related Compounds

2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 103366656
3,3,3-Trifluoro-2-[(4-morpholin-4-yl-6-oxopyridazin-1-yl)methyl]propanenitrile
CID 103368205
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(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile
CID 103368210
2-[[4-(Dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanenitrile
CID 113807739
3-[4-[2-Methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]propanenitrile
CID 113579527
4-[4-[2-Methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]butanenitrile
CID 113579528
2-[2-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]ethoxy]propanenitrile
CID 114266204
3-(4-Morpholin-4-yl-6-oxopyridazin-1-yl)propanenitrile
CID 114395654
2-Methyl-3-(4-morpholin-4-yl-6-oxopyridazin-1-yl)propanenitrile
CID 114395658
2-[4-[2-Methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]acetonitrile
CID 114395678

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile (CID 103368207) is 3,3,3-trifluoro-2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile is COCCN(C)c1cnn(CC(C#N)C(F)(F)F)c(=O)c1.
What is the InChIKey of 3,3,3-trifluoro-2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile?
The InChIKey is GQXLCIOQMXEOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-18(3-4-21-2)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-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile?
3,3,3-trifluoro-2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile has a molecular weight of 304.27 g/mol, XLogP of 1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]propanenitrile is sourced from PubChem (CID 103368207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).