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

C9H10F3N3O4 — CID 79795578

IUPAC3,3,3-trifluoro-2-methyl-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)C1=NNC(=O)CC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O4/c1-8(7(18)19,9(10,11)12)13-6(17)4-2-3-5(16)15-14-4/h2-3H2,1H3,(H,13,17)(H,15,16)(H,18,19)
InChIKeyJKLDHJPDRCPVGK-UHFFFAOYSA-N
MW281.19 g/mol
LogP-0.23
Rot. Bonds3

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

3,3,3-trifluoro-2-methyl-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]propanoic acid (PubChem CID 79795578) has the molecular formula C9H10F3N3O4 and a molecular weight of 281.19 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]propanoic acid
PubChem CID79795578
Molecular FormulaC9H10F3N3O4
Molecular Weight281.19 g/mol
Exact Mass281.06
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)C1=NNC(=O)CC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O4/c1-8(7(18)19,9(10,11)12)13-6(17)4-2-3-5(16)15-14-4/h2-3H2,1H3,(H,13,17)(H,15,16)(H,18,19)
InChIKeyJKLDHJPDRCPVGK-UHFFFAOYSA-N
XLogP-0.23
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]propanoic acid (CID 79795578) is 3,3,3-trifluoro-2-methyl-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]propanoic acid is CC(NC(=O)C1=NNC(=O)CC1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]propanoic acid?
The InChIKey is JKLDHJPDRCPVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O4/c1-8(7(18)19,9(10,11)12)13-6(17)4-2-3-5(16)15-14-4/h2-3H2,1H3,(H,13,17)(H,15,16)(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]propanoic acid has a molecular weight of 281.19 g/mol, XLogP of -0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 79795578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).