3-[4-(4-fluorophenoxy)phenyl]-5-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole

C20H17FN4O2 — CID 118730618

IUPAC3-[4-(4-fluorophenoxy)phenyl]-5-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
SMILESCC(C)c1cc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)n[nH]1
InChIInChI=1S/C20H17FN4O2/c1-12(2)17-11-18(24-23-17)20-22-19(25-27-20)13-3-7-15(8-4-13)26-16-9-5-14(21)6-10-16/h3-12H,1-2H3,(H,23,24)
InChIKeyUETDSPNNWDYAFB-UHFFFAOYSA-N
MW364.38 g/mol
LogP5.18
Rot. Bonds5

About 3-[4-(4-fluorophenoxy)phenyl]-5-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole

3-[4-(4-fluorophenoxy)phenyl]-5-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole (PubChem CID 118730618) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is 3-[4-(4-fluorophenoxy)phenyl]-5-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(4-fluorophenoxy)phenyl]-5-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
PubChem CID118730618
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Name3-[4-(4-fluorophenoxy)phenyl]-5-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
SMILESCC(C)c1cc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)n[nH]1
InChIInChI=1S/C20H17FN4O2/c1-12(2)17-11-18(24-23-17)20-22-19(25-27-20)13-3-7-15(8-4-13)26-16-9-5-14(21)6-10-16/h3-12H,1-2H3,(H,23,24)
InChIKeyUETDSPNNWDYAFB-UHFFFAOYSA-N
XLogP5.18
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.38
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenoxy)phenyl]-5-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(4-fluorophenoxy)phenyl]-5-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole (CID 118730618) is 3-[4-(4-fluorophenoxy)phenyl]-5-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(4-fluorophenoxy)phenyl]-5-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(4-fluorophenoxy)phenyl]-5-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole is CC(C)c1cc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)n[nH]1.
What is the InChIKey of 3-[4-(4-fluorophenoxy)phenyl]-5-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole?
The InChIKey is UETDSPNNWDYAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2/c1-12(2)17-11-18(24-23-17)20-22-19(25-27-20)13-3-7-15(8-4-13)26-16-9-5-14(21)6-10-16/h3-12H,1-2H3,(H,23,24).
What are the key properties of 3-[4-(4-fluorophenoxy)phenyl]-5-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole?
3-[4-(4-fluorophenoxy)phenyl]-5-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole has a molecular weight of 364.38 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenoxy)phenyl]-5-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 118730618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).