5-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-1,2,4-oxadiazole

C17H12F4N6O — CID 139014715

IUPAC5-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-1,2,4-oxadiazole
SMILESCn1cc(Cc2noc(-c3cnn(-c4ccc(F)cc4)c3C(F)(F)F)n2)cn1
InChIInChI=1S/C17H12F4N6O/c1-26-9-10(7-22-26)6-14-24-16(28-25-14)13-8-23-27(15(13)17(19,20)21)12-4-2-11(18)3-5-12/h2-5,7-9H,6H2,1H3
InChIKeyUIPRTTKCVOGELM-UHFFFAOYSA-N
MW392.32 g/mol
LogP3.40
Rot. Bonds4

About 5-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-1,2,4-oxadiazole

5-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-1,2,4-oxadiazole (PubChem CID 139014715) has the molecular formula C17H12F4N6O and a molecular weight of 392.32 g/mol. Its IUPAC name is 5-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-1,2,4-oxadiazole
PubChem CID139014715
Molecular FormulaC17H12F4N6O
Molecular Weight392.32 g/mol
Exact Mass392.10
IUPAC Name5-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-1,2,4-oxadiazole
SMILESCn1cc(Cc2noc(-c3cnn(-c4ccc(F)cc4)c3C(F)(F)F)n2)cn1
InChIInChI=1S/C17H12F4N6O/c1-26-9-10(7-22-26)6-14-24-16(28-25-14)13-8-23-27(15(13)17(19,20)21)12-4-2-11(18)3-5-12/h2-5,7-9H,6H2,1H3
InChIKeyUIPRTTKCVOGELM-UHFFFAOYSA-N
XLogP3.40
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-1,2,4-oxadiazole (CID 139014715) is 5-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-1,2,4-oxadiazole is Cn1cc(Cc2noc(-c3cnn(-c4ccc(F)cc4)c3C(F)(F)F)n2)cn1.
What is the InChIKey of 5-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is UIPRTTKCVOGELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N6O/c1-26-9-10(7-22-26)6-14-24-16(28-25-14)13-8-23-27(15(13)17(19,20)21)12-4-2-11(18)3-5-12/h2-5,7-9H,6H2,1H3.
What are the key properties of 5-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-1,2,4-oxadiazole?
5-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 392.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 139014715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).