5-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C15H12BrF3N4O — CID 2742534

IUPAC5-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCCn1nc(C)c(Br)c1-c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C15H12BrF3N4O/c1-3-23-12(11(16)8(2)21-23)14-20-13(22-24-14)9-5-4-6-10(7-9)15(17,18)19/h4-7H,3H2,1-2H3
InChIKeyCEPKDSJFJPLWHF-UHFFFAOYSA-N
MW401.19 g/mol
LogP4.71
Rot. Bonds3

About 5-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 2742534) has the molecular formula C15H12BrF3N4O and a molecular weight of 401.19 g/mol. Its IUPAC name is 5-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID2742534
Molecular FormulaC15H12BrF3N4O
Molecular Weight401.19 g/mol
Exact Mass400.01
IUPAC Name5-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCCn1nc(C)c(Br)c1-c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C15H12BrF3N4O/c1-3-23-12(11(16)8(2)21-23)14-20-13(22-24-14)9-5-4-6-10(7-9)15(17,18)19/h4-7H,3H2,1-2H3
InChIKeyCEPKDSJFJPLWHF-UHFFFAOYSA-N
XLogP4.71
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.19
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 2742534) is 5-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is CCn1nc(C)c(Br)c1-c1nc(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of 5-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is CEPKDSJFJPLWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N4O/c1-3-23-12(11(16)8(2)21-23)14-20-13(22-24-14)9-5-4-6-10(7-9)15(17,18)19/h4-7H,3H2,1-2H3.
What are the key properties of 5-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 401.19 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 2742534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).