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

C16H12BrF5N4O — CID 19582070

IUPAC2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCc1c(Br)c(C(F)F)nn1C(C)c1nnc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C16H12BrF5N4O/c1-7-11(17)12(13(18)19)25-26(7)8(2)14-23-24-15(27-14)9-4-3-5-10(6-9)16(20,21)22/h3-6,8,13H,1-2H3
InChIKeyTZNRKUJSJWGFCD-UHFFFAOYSA-N
MW451.19 g/mol
LogP5.57
Rot. Bonds4

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

2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 19582070) has the molecular formula C16H12BrF5N4O and a molecular weight of 451.19 g/mol. Its IUPAC name is 2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
PubChem CID19582070
Molecular FormulaC16H12BrF5N4O
Molecular Weight451.19 g/mol
Exact Mass450.01
IUPAC Name2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCc1c(Br)c(C(F)F)nn1C(C)c1nnc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C16H12BrF5N4O/c1-7-11(17)12(13(18)19)25-26(7)8(2)14-23-24-15(27-14)9-4-3-5-10(6-9)16(20,21)22/h3-6,8,13H,1-2H3
InChIKeyTZNRKUJSJWGFCD-UHFFFAOYSA-N
XLogP5.57
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.19
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19552619
2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-(6-methylquinolin-2-yl)-1,3,4-oxadiazole
CID 19554620
2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19552544
2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 51923748
2-(dichloromethyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 43913057
2-(1-ethyl-3-methylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 4777457
2-(3-bromophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 54593869
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanol
CID 66596920
2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7129414
3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 12569663
2-(3-methylphenyl)-5-[1-(4-phenylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 17396975
2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 4200420

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (CID 19582070) is 2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is Cc1c(Br)c(C(F)F)nn1C(C)c1nnc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is TZNRKUJSJWGFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF5N4O/c1-7-11(17)12(13(18)19)25-26(7)8(2)14-23-24-15(27-14)9-4-3-5-10(6-9)16(20,21)22/h3-6,8,13H,1-2H3.
What are the key properties of 2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 451.19 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19582070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).