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

C20H11F3N4O2 — CID 118730551

IUPAC5-(4-ethynyl-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
SMILESC#Cc1cn[nH]c1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1
InChIInChI=1S/C20H11F3N4O2/c1-2-12-11-24-26-17(12)19-25-18(27-29-19)13-3-7-15(8-4-13)28-16-9-5-14(6-10-16)20(21,22)23/h1,3-11H,(H,24,26)
InChIKeySBTQXERVMIRAMA-UHFFFAOYSA-N
MW396.33 g/mol
LogP4.92
Rot. Bonds4

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

5-(4-ethynyl-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole (PubChem CID 118730551) has the molecular formula C20H11F3N4O2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 5-(4-ethynyl-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-ethynyl-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
PubChem CID118730551
Molecular FormulaC20H11F3N4O2
Molecular Weight396.33 g/mol
Exact Mass396.08
IUPAC Name5-(4-ethynyl-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
SMILESC#Cc1cn[nH]c1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1
InChIInChI=1S/C20H11F3N4O2/c1-2-12-11-24-26-17(12)19-25-18(27-29-19)13-3-7-15(8-4-13)28-16-9-5-14(6-10-16)20(21,22)23/h1,3-11H,(H,24,26)
InChIKeySBTQXERVMIRAMA-UHFFFAOYSA-N
XLogP4.92
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(4-ethynyl-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethynyl-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-ethynyl-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole (CID 118730551) is 5-(4-ethynyl-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-ethynyl-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-ethynyl-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole is C#Cc1cn[nH]c1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1.
What is the InChIKey of 5-(4-ethynyl-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The InChIKey is SBTQXERVMIRAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N4O2/c1-2-12-11-24-26-17(12)19-25-18(27-29-19)13-3-7-15(8-4-13)28-16-9-5-14(6-10-16)20(21,22)23/h1,3-11H,(H,24,26).
What are the key properties of 5-(4-ethynyl-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
5-(4-ethynyl-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole has a molecular weight of 396.33 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethynyl-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 118730551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).