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

C14H17F3N2O5 — CID 146218023

IUPACmethyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoate
SMILESCOC(=O)CCOC1CCCC1Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C14H17F3N2O5/c1-22-11(20)5-6-23-8-3-2-4-9(8)24-10-7-18-19-13(21)12(10)14(15,16)17/h7-9H,2-6H2,1H3,(H,19,21)
InChIKeyLKZAAYVBFVILFE-UHFFFAOYSA-N
MW350.29 g/mol
LogP1.67
Rot. Bonds6

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

methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoate (PubChem CID 146218023) has the molecular formula C14H17F3N2O5 and a molecular weight of 350.29 g/mol. Its IUPAC name is methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoate
PubChem CID146218023
Molecular FormulaC14H17F3N2O5
Molecular Weight350.29 g/mol
Exact Mass350.11
IUPAC Namemethyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoate
SMILESCOC(=O)CCOC1CCCC1Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C14H17F3N2O5/c1-22-11(20)5-6-23-8-3-2-4-9(8)24-10-7-18-19-13(21)12(10)14(15,16)17/h7-9H,2-6H2,1H3,(H,19,21)
InChIKeyLKZAAYVBFVILFE-UHFFFAOYSA-N
XLogP1.67
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoic acid
CID 146218351
3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid
CID 167173379
3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid
CID 167173506
3-[(2R)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid
CID 167173507
4-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 153358265

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoate?
The IUPAC name of methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoate (CID 146218023) is methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoate.
What is the SMILES notation for methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoate?
The canonical SMILES for methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoate is COC(=O)CCOC1CCCC1Oc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoate?
The InChIKey is LKZAAYVBFVILFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O5/c1-22-11(20)5-6-23-8-3-2-4-9(8)24-10-7-18-19-13(21)12(10)14(15,16)17/h7-9H,2-6H2,1H3,(H,19,21).
What are the key properties of methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoate?
methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoate has a molecular weight of 350.29 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoate is sourced from PubChem (CID 146218023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).