3,3,3-trifluoro-2-methyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid

C10H12F3N3O4 — CID 79796316

IUPAC3,3,3-trifluoro-2-methyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid
SMILESCN1N=C(C(=O)NC(C)(C(=O)O)C(F)(F)F)CCC1=O
InChIInChI=1S/C10H12F3N3O4/c1-9(8(19)20,10(11,12)13)14-7(18)5-3-4-6(17)16(2)15-5/h3-4H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyXCICISRCJBUWNF-UHFFFAOYSA-N
MW295.22 g/mol
LogP0.12
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid (PubChem CID 79796316) has the molecular formula C10H12F3N3O4 and a molecular weight of 295.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid
PubChem CID79796316
Molecular FormulaC10H12F3N3O4
Molecular Weight295.22 g/mol
Exact Mass295.08
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid
SMILESCN1N=C(C(=O)NC(C)(C(=O)O)C(F)(F)F)CCC1=O
InChIInChI=1S/C10H12F3N3O4/c1-9(8(19)20,10(11,12)13)14-7(18)5-3-4-6(17)16(2)15-5/h3-4H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyXCICISRCJBUWNF-UHFFFAOYSA-N
XLogP0.12
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid (CID 79796316) is 3,3,3-trifluoro-2-methyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid is CN1N=C(C(=O)NC(C)(C(=O)O)C(F)(F)F)CCC1=O.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid?
The InChIKey is XCICISRCJBUWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O4/c1-9(8(19)20,10(11,12)13)14-7(18)5-3-4-6(17)16(2)15-5/h3-4H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid has a molecular weight of 295.22 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 79796316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).