3-[1-(2-methylpropoxy)ethyl]-5-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]oxymethyl]-1,2,4-oxadiazole

C14H19F3N4O3 — CID 122153863

IUPAC3-[1-(2-methylpropoxy)ethyl]-5-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]oxymethyl]-1,2,4-oxadiazole
SMILESCC(C)COC(C)c1noc(COc2cnn(C)c2C(F)(F)F)n1
InChIInChI=1S/C14H19F3N4O3/c1-8(2)6-22-9(3)13-19-11(24-20-13)7-23-10-5-18-21(4)12(10)14(15,16)17/h5,8-9H,6-7H2,1-4H3
InChIKeyMRFQFWXZKLNHFB-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.13
Rot. Bonds7

About 3-[1-(2-methylpropoxy)ethyl]-5-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]oxymethyl]-1,2,4-oxadiazole

3-[1-(2-methylpropoxy)ethyl]-5-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]oxymethyl]-1,2,4-oxadiazole (PubChem CID 122153863) has the molecular formula C14H19F3N4O3 and a molecular weight of 348.33 g/mol. Its IUPAC name is 3-[1-(2-methylpropoxy)ethyl]-5-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]oxymethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(2-methylpropoxy)ethyl]-5-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]oxymethyl]-1,2,4-oxadiazole
PubChem CID122153863
Molecular FormulaC14H19F3N4O3
Molecular Weight348.33 g/mol
Exact Mass348.14
IUPAC Name3-[1-(2-methylpropoxy)ethyl]-5-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]oxymethyl]-1,2,4-oxadiazole
SMILESCC(C)COC(C)c1noc(COc2cnn(C)c2C(F)(F)F)n1
InChIInChI=1S/C14H19F3N4O3/c1-8(2)6-22-9(3)13-19-11(24-20-13)7-23-10-5-18-21(4)12(10)14(15,16)17/h5,8-9H,6-7H2,1-4H3
InChIKeyMRFQFWXZKLNHFB-UHFFFAOYSA-N
XLogP3.13
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylpropoxy)ethyl]-5-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]oxymethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(2-methylpropoxy)ethyl]-5-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]oxymethyl]-1,2,4-oxadiazole (CID 122153863) is 3-[1-(2-methylpropoxy)ethyl]-5-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]oxymethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(2-methylpropoxy)ethyl]-5-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]oxymethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(2-methylpropoxy)ethyl]-5-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]oxymethyl]-1,2,4-oxadiazole is CC(C)COC(C)c1noc(COc2cnn(C)c2C(F)(F)F)n1.
What is the InChIKey of 3-[1-(2-methylpropoxy)ethyl]-5-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]oxymethyl]-1,2,4-oxadiazole?
The InChIKey is MRFQFWXZKLNHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O3/c1-8(2)6-22-9(3)13-19-11(24-20-13)7-23-10-5-18-21(4)12(10)14(15,16)17/h5,8-9H,6-7H2,1-4H3.
What are the key properties of 3-[1-(2-methylpropoxy)ethyl]-5-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]oxymethyl]-1,2,4-oxadiazole?
3-[1-(2-methylpropoxy)ethyl]-5-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]oxymethyl]-1,2,4-oxadiazole has a molecular weight of 348.33 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylpropoxy)ethyl]-5-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]oxymethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 122153863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).