2-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid

C10H6F3N3O4 — CID 167761179

IUPAC2-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(Cn2nc(C(F)(F)F)ccc2=O)n1
InChIInChI=1S/C10H6F3N3O4/c11-10(12,13)6-1-2-8(17)16(15-6)3-7-14-5(4-20-7)9(18)19/h1-2,4H,3H2,(H,18,19)
InChIKeyNGTPUIMFDHALCN-UHFFFAOYSA-N
MW289.17 g/mol
LogP1.00
Rot. Bonds3

About 2-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid

2-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 167761179) has the molecular formula C10H6F3N3O4 and a molecular weight of 289.17 g/mol. Its IUPAC name is 2-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID167761179
Molecular FormulaC10H6F3N3O4
Molecular Weight289.17 g/mol
Exact Mass289.03
IUPAC Name2-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(Cn2nc(C(F)(F)F)ccc2=O)n1
InChIInChI=1S/C10H6F3N3O4/c11-10(12,13)6-1-2-8(17)16(15-6)3-7-14-5(4-20-7)9(18)19/h1-2,4H,3H2,(H,18,19)
InChIKeyNGTPUIMFDHALCN-UHFFFAOYSA-N
XLogP1.00
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid (CID 167761179) is 2-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(Cn2nc(C(F)(F)F)ccc2=O)n1.
What is the InChIKey of 2-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is NGTPUIMFDHALCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O4/c11-10(12,13)6-1-2-8(17)16(15-6)3-7-14-5(4-20-7)9(18)19/h1-2,4H,3H2,(H,18,19).
What are the key properties of 2-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 289.17 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 167761179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).