5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-3-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole

C21H15F3N8O2 — CID 71666039

IUPAC5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-3-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole
SMILESCn1ncc(-c2nc(-c3cccc(-c4ncn[nH]4)c3)no2)c1COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H15F3N8O2/c1-32-16(10-33-17-6-5-14(8-25-17)21(22,23)24)15(9-28-32)20-29-19(31-34-20)13-4-2-3-12(7-13)18-26-11-27-30-18/h2-9,11H,10H2,1H3,(H,26,27,30)
InChIKeyXYCWPXWFXFOTST-UHFFFAOYSA-N
MW468.40 g/mol
LogP3.91
Rot. Bonds6

About 5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-3-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole

5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-3-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 71666039) has the molecular formula C21H15F3N8O2 and a molecular weight of 468.40 g/mol. Its IUPAC name is 5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-3-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-3-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole
PubChem CID71666039
Molecular FormulaC21H15F3N8O2
Molecular Weight468.40 g/mol
Exact Mass468.13
IUPAC Name5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-3-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole
SMILESCn1ncc(-c2nc(-c3cccc(-c4ncn[nH]4)c3)no2)c1COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H15F3N8O2/c1-32-16(10-33-17-6-5-14(8-25-17)21(22,23)24)15(9-28-32)20-29-19(31-34-20)13-4-2-3-12(7-13)18-26-11-27-30-18/h2-9,11H,10H2,1H3,(H,26,27,30)
InChIKeyXYCWPXWFXFOTST-UHFFFAOYSA-N
XLogP3.91
TPSA120.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-3-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-3-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole (CID 71666039) is 5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-3-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-3-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-3-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole is Cn1ncc(-c2nc(-c3cccc(-c4ncn[nH]4)c3)no2)c1COc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-3-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole?
The InChIKey is XYCWPXWFXFOTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N8O2/c1-32-16(10-33-17-6-5-14(8-25-17)21(22,23)24)15(9-28-32)20-29-19(31-34-20)13-4-2-3-12(7-13)18-26-11-27-30-18/h2-9,11H,10H2,1H3,(H,26,27,30).
What are the key properties of 5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-3-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole?
5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-3-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 468.40 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-3-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 71666039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).