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

C16H11BrF6N4O — CID 19552544

IUPAC2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCc1c(Br)c(C(F)(F)F)nn1CCc1nnc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C16H11BrF6N4O/c1-8-12(17)13(16(21,22)23)26-27(8)6-5-11-24-25-14(28-11)9-3-2-4-10(7-9)15(18,19)20/h2-4,7H,5-6H2,1H3
InChIKeyZZEFBRGSUBCANB-UHFFFAOYSA-N
MW469.18 g/mol
LogP5.28
Rot. Bonds4

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

2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 19552544) has the molecular formula C16H11BrF6N4O and a molecular weight of 469.18 g/mol. Its IUPAC name is 2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
PubChem CID19552544
Molecular FormulaC16H11BrF6N4O
Molecular Weight469.18 g/mol
Exact Mass468.00
IUPAC Name2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCc1c(Br)c(C(F)(F)F)nn1CCc1nnc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C16H11BrF6N4O/c1-8-12(17)13(16(21,22)23)26-27(8)6-5-11-24-25-14(28-11)9-3-2-4-10(7-9)15(18,19)20/h2-4,7H,5-6H2,1H3
InChIKeyZZEFBRGSUBCANB-UHFFFAOYSA-N
XLogP5.28
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.18
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19552837
2-(2-chloroethyl)-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 43513245
2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 4200420
2-methyl-N-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62137593
2-(1-ethyl-3-methylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 4777457
2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19582070
2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19552619
2-(3-tert-butylphenyl)-5-[3-[5-(3-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 172796221
N-(3-chloro-2-methylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 16588077
[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl N-methylcarbamate
CID 3041388
2-(4-methoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]-1,3,4-oxadiazole
CID 27914512
2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 19540576

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (CID 19552544) is 2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is Cc1c(Br)c(C(F)(F)F)nn1CCc1nnc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is ZZEFBRGSUBCANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF6N4O/c1-8-12(17)13(16(21,22)23)26-27(8)6-5-11-24-25-14(28-11)9-3-2-4-10(7-9)15(18,19)20/h2-4,7H,5-6H2,1H3.
What are the key properties of 2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 469.18 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19552544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).