3-(4-methoxyoxan-4-yl)-5-(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)-1,2,4-oxadiazole

C14H17F3N4O3 — CID 167756700

IUPAC3-(4-methoxyoxan-4-yl)-5-(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)-1,2,4-oxadiazole
SMILESCOC1(c2noc(CC(n3cccn3)C(F)(F)F)n2)CCOCC1
InChIInChI=1S/C14H17F3N4O3/c1-22-13(3-7-23-8-4-13)12-19-11(24-20-12)9-10(14(15,16)17)21-6-2-5-18-21/h2,5-6,10H,3-4,7-9H2,1H3
InChIKeyRJSVWYLTXVJRLW-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.26
Rot. Bonds5

About 3-(4-methoxyoxan-4-yl)-5-(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)-1,2,4-oxadiazole

3-(4-methoxyoxan-4-yl)-5-(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)-1,2,4-oxadiazole (PubChem CID 167756700) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is 3-(4-methoxyoxan-4-yl)-5-(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methoxyoxan-4-yl)-5-(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)-1,2,4-oxadiazole
PubChem CID167756700
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Name3-(4-methoxyoxan-4-yl)-5-(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)-1,2,4-oxadiazole
SMILESCOC1(c2noc(CC(n3cccn3)C(F)(F)F)n2)CCOCC1
InChIInChI=1S/C14H17F3N4O3/c1-22-13(3-7-23-8-4-13)12-19-11(24-20-12)9-10(14(15,16)17)21-6-2-5-18-21/h2,5-6,10H,3-4,7-9H2,1H3
InChIKeyRJSVWYLTXVJRLW-UHFFFAOYSA-N
XLogP2.26
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyoxan-4-yl)-5-(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methoxyoxan-4-yl)-5-(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)-1,2,4-oxadiazole (CID 167756700) is 3-(4-methoxyoxan-4-yl)-5-(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methoxyoxan-4-yl)-5-(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methoxyoxan-4-yl)-5-(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)-1,2,4-oxadiazole is COC1(c2noc(CC(n3cccn3)C(F)(F)F)n2)CCOCC1.
What is the InChIKey of 3-(4-methoxyoxan-4-yl)-5-(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)-1,2,4-oxadiazole?
The InChIKey is RJSVWYLTXVJRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O3/c1-22-13(3-7-23-8-4-13)12-19-11(24-20-12)9-10(14(15,16)17)21-6-2-5-18-21/h2,5-6,10H,3-4,7-9H2,1H3.
What are the key properties of 3-(4-methoxyoxan-4-yl)-5-(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)-1,2,4-oxadiazole?
3-(4-methoxyoxan-4-yl)-5-(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)-1,2,4-oxadiazole has a molecular weight of 346.31 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyoxan-4-yl)-5-(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 167756700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).