3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]methoxy]butanoic acid

C10H11F3N2O4 — CID 171493717

IUPAC3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]methoxy]butanoic acid
SMILESCC(CC(=O)O)OCc1cc(C(F)(F)F)c(=O)[nH]n1
InChIInChI=1S/C10H11F3N2O4/c1-5(2-8(16)17)19-4-6-3-7(10(11,12)13)9(18)15-14-6/h3,5H,2,4H2,1H3,(H,15,18)(H,16,17)
InChIKeyLOIOOOLDBXRHFL-UHFFFAOYSA-N
MW280.20 g/mol
LogP1.17
Rot. Bonds5

About 3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]methoxy]butanoic acid

3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]methoxy]butanoic acid (PubChem CID 171493717) has the molecular formula C10H11F3N2O4 and a molecular weight of 280.20 g/mol. Its IUPAC name is 3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]methoxy]butanoic acid.

Molecular Properties

Compound Name3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]methoxy]butanoic acid
PubChem CID171493717
Molecular FormulaC10H11F3N2O4
Molecular Weight280.20 g/mol
Exact Mass280.07
IUPAC Name3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]methoxy]butanoic acid
SMILESCC(CC(=O)O)OCc1cc(C(F)(F)F)c(=O)[nH]n1
InChIInChI=1S/C10H11F3N2O4/c1-5(2-8(16)17)19-4-6-3-7(10(11,12)13)9(18)15-14-6/h3,5H,2,4H2,1H3,(H,15,18)(H,16,17)
InChIKeyLOIOOOLDBXRHFL-UHFFFAOYSA-N
XLogP1.17
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]oxymethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493047
(3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid
CID 103548042
3-[2-(1-carboxypropan-2-yloxy)ethoxy]butanoic acid
CID 139938687
2-fluoro-5-[[6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-3-yl]methyl]benzoic acid
CID 86646547
3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167442908
(3R)-3-(trifluoromethoxy)butanoic acid
CID 107876657
3-(trifluoromethoxy)butanoic acid
CID 87118364
3-ethoxybutanoic acid
CID 20508399
3-[(4-fluorophenyl)methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-6-one
CID 141234878
3-[(3-methoxyphenyl)methoxy]butanoic acid
CID 43536105
3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493584
3-[[3-(4,5-dihydro-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 166336713

Frequently Asked Questions

What is the IUPAC name of 3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]methoxy]butanoic acid?
The IUPAC name of 3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]methoxy]butanoic acid (CID 171493717) is 3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]methoxy]butanoic acid.
What is the SMILES notation for 3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]methoxy]butanoic acid?
The canonical SMILES for 3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]methoxy]butanoic acid is CC(CC(=O)O)OCc1cc(C(F)(F)F)c(=O)[nH]n1.
What is the InChIKey of 3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]methoxy]butanoic acid?
The InChIKey is LOIOOOLDBXRHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4/c1-5(2-8(16)17)19-4-6-3-7(10(11,12)13)9(18)15-14-6/h3,5H,2,4H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]methoxy]butanoic acid?
3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]methoxy]butanoic acid has a molecular weight of 280.20 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]methoxy]butanoic acid is sourced from PubChem (CID 171493717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).