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

C18H10ClF3N4O2 — CID 118730433

IUPAC5-(4-chloro-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4[nH]ncc4Cl)n3)cc2)cc1
InChIInChI=1S/C18H10ClF3N4O2/c19-14-9-23-25-15(14)17-24-16(26-28-17)10-1-5-12(6-2-10)27-13-7-3-11(4-8-13)18(20,21)22/h1-9H,(H,23,25)
InChIKeyPQVNPLRFKGGAFG-UHFFFAOYSA-N
MW406.75 g/mol
LogP5.59
Rot. Bonds4

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

5-(4-chloro-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole (PubChem CID 118730433) has the molecular formula C18H10ClF3N4O2 and a molecular weight of 406.75 g/mol. Its IUPAC name is 5-(4-chloro-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-chloro-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
PubChem CID118730433
Molecular FormulaC18H10ClF3N4O2
Molecular Weight406.75 g/mol
Exact Mass406.04
IUPAC Name5-(4-chloro-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4[nH]ncc4Cl)n3)cc2)cc1
InChIInChI=1S/C18H10ClF3N4O2/c19-14-9-23-25-15(14)17-24-16(26-28-17)10-1-5-12(6-2-10)27-13-7-3-11(4-8-13)18(20,21)22/h1-9H,(H,23,25)
InChIKeyPQVNPLRFKGGAFG-UHFFFAOYSA-N
XLogP5.59
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.75
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-chloro-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole (CID 118730433) is 5-(4-chloro-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-chloro-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-chloro-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4[nH]ncc4Cl)n3)cc2)cc1.
What is the InChIKey of 5-(4-chloro-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The InChIKey is PQVNPLRFKGGAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF3N4O2/c19-14-9-23-25-15(14)17-24-16(26-28-17)10-1-5-12(6-2-10)27-13-7-3-11(4-8-13)18(20,21)22/h1-9H,(H,23,25).
What are the key properties of 5-(4-chloro-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
5-(4-chloro-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole has a molecular weight of 406.75 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-1H-pyrazol-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 118730433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).