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

C12H13F3N4O2 — CID 103368205

IUPAC3,3,3-trifluoro-2-[(4-morpholin-4-yl-6-oxopyridazin-1-yl)methyl]propanenitrile
SMILESN#CC(Cn1ncc(N2CCOCC2)cc1=O)C(F)(F)F
InChIInChI=1S/C12H13F3N4O2/c13-12(14,15)9(6-16)8-19-11(20)5-10(7-17-19)18-1-3-21-4-2-18/h5,7,9H,1-4,8H2
InChIKeyKEDFIRPUSYSKLP-UHFFFAOYSA-N
MW302.26 g/mol
LogP0.78
Rot. Bonds3

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

3,3,3-trifluoro-2-[(4-morpholin-4-yl-6-oxopyridazin-1-yl)methyl]propanenitrile (PubChem CID 103368205) has the molecular formula C12H13F3N4O2 and a molecular weight of 302.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-morpholin-4-yl-6-oxopyridazin-1-yl)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-morpholin-4-yl-6-oxopyridazin-1-yl)methyl]propanenitrile
PubChem CID103368205
Molecular FormulaC12H13F3N4O2
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC Name3,3,3-trifluoro-2-[(4-morpholin-4-yl-6-oxopyridazin-1-yl)methyl]propanenitrile
SMILESN#CC(Cn1ncc(N2CCOCC2)cc1=O)C(F)(F)F
InChIInChI=1S/C12H13F3N4O2/c13-12(14,15)9(6-16)8-19-11(20)5-10(7-17-19)18-1-3-21-4-2-18/h5,7,9H,1-4,8H2
InChIKeyKEDFIRPUSYSKLP-UHFFFAOYSA-N
XLogP0.78
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-morpholin-4-ylpyridazin-3-one
CID 103366654
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-Chloro-3-(4-morpholin-4-yl-6-oxopyridazin-1-yl)propanenitrile
CID 113579525
2-[4-(2,2-Dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]acetonitrile
CID 113579535
3-(4-Morpholin-4-yl-6-oxopyridazin-1-yl)propanenitrile
CID 114395654
2-(4-Morpholin-4-yl-6-oxopyridazin-1-yl)acetonitrile
CID 114395655
4-(4-Morpholin-4-yl-6-oxopyridazin-1-yl)butanenitrile
CID 114395656
2,2-Dimethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)butanenitrile
CID 114395657
2-Methyl-3-(4-morpholin-4-yl-6-oxopyridazin-1-yl)propanenitrile
CID 114395658
5-(4-Morpholin-4-yl-6-oxopyridazin-1-yl)pentanenitrile
CID 114395659
3-[4-[2-Methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanenitrile
CID 114395681

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-morpholin-4-yl-6-oxopyridazin-1-yl)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(4-morpholin-4-yl-6-oxopyridazin-1-yl)methyl]propanenitrile (CID 103368205) is 3,3,3-trifluoro-2-[(4-morpholin-4-yl-6-oxopyridazin-1-yl)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-morpholin-4-yl-6-oxopyridazin-1-yl)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-morpholin-4-yl-6-oxopyridazin-1-yl)methyl]propanenitrile is N#CC(Cn1ncc(N2CCOCC2)cc1=O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-morpholin-4-yl-6-oxopyridazin-1-yl)methyl]propanenitrile?
The InChIKey is KEDFIRPUSYSKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2/c13-12(14,15)9(6-16)8-19-11(20)5-10(7-17-19)18-1-3-21-4-2-18/h5,7,9H,1-4,8H2.
What are the key properties of 3,3,3-trifluoro-2-[(4-morpholin-4-yl-6-oxopyridazin-1-yl)methyl]propanenitrile?
3,3,3-trifluoro-2-[(4-morpholin-4-yl-6-oxopyridazin-1-yl)methyl]propanenitrile has a molecular weight of 302.26 g/mol, XLogP of 0.78, 3 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-morpholin-4-yl-6-oxopyridazin-1-yl)methyl]propanenitrile is sourced from PubChem (CID 103368205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).