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

C18H10ClF3N4O — CID 2807982

IUPAC3-(4-chlorophenyl)-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1c(-c2nc(-c3ccc(Cl)cc3)no2)cnn1-c1ccccc1
InChIInChI=1S/C18H10ClF3N4O/c19-12-8-6-11(7-9-12)16-24-17(27-25-16)14-10-23-26(15(14)18(20,21)22)13-4-2-1-3-5-13/h1-10H
InChIKeyKSCOQJAYKKNATJ-UHFFFAOYSA-N
MW390.75 g/mol
LogP5.26
Rot. Bonds3

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

3-(4-chlorophenyl)-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole (PubChem CID 2807982) has the molecular formula C18H10ClF3N4O and a molecular weight of 390.75 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole
PubChem CID2807982
Molecular FormulaC18H10ClF3N4O
Molecular Weight390.75 g/mol
Exact Mass390.05
IUPAC Name3-(4-chlorophenyl)-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1c(-c2nc(-c3ccc(Cl)cc3)no2)cnn1-c1ccccc1
InChIInChI=1S/C18H10ClF3N4O/c19-12-8-6-11(7-9-12)16-24-17(27-25-16)14-10-23-26(15(14)18(20,21)22)13-4-2-1-3-5-13/h1-10H
InChIKeyKSCOQJAYKKNATJ-UHFFFAOYSA-N
XLogP5.26
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.75
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole (CID 2807982) is 3-(4-chlorophenyl)-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole is FC(F)(F)c1c(-c2nc(-c3ccc(Cl)cc3)no2)cnn1-c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole?
The InChIKey is KSCOQJAYKKNATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF3N4O/c19-12-8-6-11(7-9-12)16-24-17(27-25-16)14-10-23-26(15(14)18(20,21)22)13-4-2-1-3-5-13/h1-10H.
What are the key properties of 3-(4-chlorophenyl)-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole has a molecular weight of 390.75 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 2807982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).