2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid

C10H12F3N3O3 — CID 104920874

IUPAC2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
SMILESCN(C)c1cnn(CC(C(=O)O)C(F)(F)F)c(=O)c1
InChIInChI=1S/C10H12F3N3O3/c1-15(2)6-3-8(17)16(14-4-6)5-7(9(18)19)10(11,12)13/h3-4,7H,5H2,1-2H3,(H,18,19)
InChIKeyDWTMXHTZKDQQJP-UHFFFAOYSA-N
MW279.22 g/mol
LogP0.57
Rot. Bonds4

About 2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid

2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 104920874) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID104920874
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
SMILESCN(C)c1cnn(CC(C(=O)O)C(F)(F)F)c(=O)c1
InChIInChI=1S/C10H12F3N3O3/c1-15(2)6-3-8(17)16(14-4-6)5-7(9(18)19)10(11,12)13/h3-4,7H,5H2,1-2H3,(H,18,19)
InChIKeyDWTMXHTZKDQQJP-UHFFFAOYSA-N
XLogP0.57
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,3-Trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanoic acid
CID 103773375
3,3,3-Trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanoic acid
CID 104920869
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(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanoic acid
CID 104920899
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
2-Methyl-3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)propanoic acid
CID 113579331
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
3-(6-Oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoic acid
CID 114393805

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid (CID 104920874) is 2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid is CN(C)c1cnn(CC(C(=O)O)C(F)(F)F)c(=O)c1.
What is the InChIKey of 2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is DWTMXHTZKDQQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-15(2)6-3-8(17)16(14-4-6)5-7(9(18)19)10(11,12)13/h3-4,7H,5H2,1-2H3,(H,18,19).
What are the key properties of 2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid?
2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 279.22 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 104920874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).