3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoic acid

C13H15F3N2O5 — CID 146218351

IUPAC3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoic acid
SMILESO=C(O)CCOC1CCCC1Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C13H15F3N2O5/c14-13(15,16)11-9(6-17-18-12(11)21)23-8-3-1-2-7(8)22-5-4-10(19)20/h6-8H,1-5H2,(H,18,21)(H,19,20)
InChIKeyQSMKQJGJEQIGSW-UHFFFAOYSA-N
MW336.27 g/mol
LogP1.58
Rot. Bonds6

About 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoic acid

3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoic acid (PubChem CID 146218351) has the molecular formula C13H15F3N2O5 and a molecular weight of 336.27 g/mol. Its IUPAC name is 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoic acid.

Molecular Properties

Compound Name3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoic acid
PubChem CID146218351
Molecular FormulaC13H15F3N2O5
Molecular Weight336.27 g/mol
Exact Mass336.09
IUPAC Name3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoic acid
SMILESO=C(O)CCOC1CCCC1Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C13H15F3N2O5/c14-13(15,16)11-9(6-17-18-12(11)21)23-8-3-1-2-7(8)22-5-4-10(19)20/h6-8H,1-5H2,(H,18,21)(H,19,20)
InChIKeyQSMKQJGJEQIGSW-UHFFFAOYSA-N
XLogP1.58
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoic acid?
The IUPAC name of 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoic acid (CID 146218351) is 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoic acid.
What is the SMILES notation for 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoic acid?
The canonical SMILES for 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoic acid is O=C(O)CCOC1CCCC1Oc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoic acid?
The InChIKey is QSMKQJGJEQIGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O5/c14-13(15,16)11-9(6-17-18-12(11)21)23-8-3-1-2-7(8)22-5-4-10(19)20/h6-8H,1-5H2,(H,18,21)(H,19,20).
What are the key properties of 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoic acid?
3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoic acid has a molecular weight of 336.27 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoic acid is sourced from PubChem (CID 146218351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).