5-(4-iodo-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole

C18H10F3IN4O2 — CID 118730438

IUPAC5-(4-iodo-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4[nH]ncc4I)n3)cc2)cc1
InChIInChI=1S/C18H10F3IN4O2/c19-18(20,21)11-3-7-13(8-4-11)27-12-5-1-10(2-6-12)16-24-17(28-26-16)15-14(22)9-23-25-15/h1-9H,(H,23,25)
InChIKeyIKJIBKZOWJVAHW-UHFFFAOYSA-N
MW498.20 g/mol
LogP5.54
Rot. Bonds4

About 5-(4-iodo-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole

5-(4-iodo-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole (PubChem CID 118730438) has the molecular formula C18H10F3IN4O2 and a molecular weight of 498.20 g/mol. Its IUPAC name is 5-(4-iodo-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-iodo-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
PubChem CID118730438
Molecular FormulaC18H10F3IN4O2
Molecular Weight498.20 g/mol
Exact Mass497.98
IUPAC Name5-(4-iodo-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4[nH]ncc4I)n3)cc2)cc1
InChIInChI=1S/C18H10F3IN4O2/c19-18(20,21)11-3-7-13(8-4-11)27-12-5-1-10(2-6-12)16-24-17(28-26-16)15-14(22)9-23-25-15/h1-9H,(H,23,25)
InChIKeyIKJIBKZOWJVAHW-UHFFFAOYSA-N
XLogP5.54
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.20
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-iodo-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-iodo-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole (CID 118730438) is 5-(4-iodo-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-iodo-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-iodo-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4[nH]ncc4I)n3)cc2)cc1.
What is the InChIKey of 5-(4-iodo-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The InChIKey is IKJIBKZOWJVAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3IN4O2/c19-18(20,21)11-3-7-13(8-4-11)27-12-5-1-10(2-6-12)16-24-17(28-26-16)15-14(22)9-23-25-15/h1-9H,(H,23,25).
What are the key properties of 5-(4-iodo-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
5-(4-iodo-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole has a molecular weight of 498.20 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-iodo-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 118730438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).