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

C12H16F3N3O3 — CID 104920899

IUPAC3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanoic acid
SMILESCCCN(C)c1cnn(CC(C(=O)O)C(F)(F)F)c(=O)c1
InChIInChI=1S/C12H16F3N3O3/c1-3-4-17(2)8-5-10(19)18(16-6-8)7-9(11(20)21)12(13,14)15/h5-6,9H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyYMSSMWYJXTVGNR-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.35
Rot. Bonds6

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

3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanoic acid (PubChem CID 104920899) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanoic acid
PubChem CID104920899
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanoic acid
SMILESCCCN(C)c1cnn(CC(C(=O)O)C(F)(F)F)c(=O)c1
InChIInChI=1S/C12H16F3N3O3/c1-3-4-17(2)8-5-10(19)18(16-6-8)7-9(11(20)21)12(13,14)15/h5-6,9H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyYMSSMWYJXTVGNR-UHFFFAOYSA-N
XLogP1.35
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanoic acid with MolForge

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Related Compounds

3,3,3-Trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanoic acid
CID 104920869
2-[[4-(Dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
CID 104920874
2-[[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
CID 104920892
2-[[4-(Diethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
CID 104920895
3,3,3-Trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid
CID 106548385
2-Methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid
CID 113579311
Methyl 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylpropanoate
CID 113579320
2-Methyl-3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)propanoic acid
CID 113579331
3-[4-[2-Methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanoic acid
CID 113579336
3-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2,2-dimethylpropanoic acid
CID 113579342
2-[[4-(Diethylamino)-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid
CID 113579350
3-[4-(Diethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylpropanoic acid
CID 113579352

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanoic acid (CID 104920899) is 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanoic acid is CCCN(C)c1cnn(CC(C(=O)O)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]propanoic acid?
The InChIKey is YMSSMWYJXTVGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-3-4-17(2)8-5-10(19)18(16-6-8)7-9(11(20)21)12(13,14)15/h5-6,9H,3-4,7H2,1-2H3,(H,20,21).
What are the key properties of 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanoic acid?
3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanoic acid has a molecular weight of 307.27 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 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]propanoic acid is sourced from PubChem (CID 104920899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).