6-bromo-7-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2-benzoxazole

C13H9BrF3N3O — CID 166491094

IUPAC6-bromo-7-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2-benzoxazole
SMILESCCn1cc(-c2c(Br)ccc3cnoc23)c(C(F)(F)F)n1
InChIInChI=1S/C13H9BrF3N3O/c1-2-20-6-8(12(19-20)13(15,16)17)10-9(14)4-3-7-5-18-21-11(7)10/h3-6H,2H2,1H3
InChIKeyOSASECUDGBNGEQ-UHFFFAOYSA-N
MW360.13 g/mol
LogP4.49
Rot. Bonds2

About 6-bromo-7-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2-benzoxazole

6-bromo-7-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2-benzoxazole (PubChem CID 166491094) has the molecular formula C13H9BrF3N3O and a molecular weight of 360.13 g/mol. Its IUPAC name is 6-bromo-7-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-bromo-7-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2-benzoxazole
PubChem CID166491094
Molecular FormulaC13H9BrF3N3O
Molecular Weight360.13 g/mol
Exact Mass358.99
IUPAC Name6-bromo-7-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2-benzoxazole
SMILESCCn1cc(-c2c(Br)ccc3cnoc23)c(C(F)(F)F)n1
InChIInChI=1S/C13H9BrF3N3O/c1-2-20-6-8(12(19-20)13(15,16)17)10-9(14)4-3-7-5-18-21-11(7)10/h3-6H,2H2,1H3
InChIKeyOSASECUDGBNGEQ-UHFFFAOYSA-N
XLogP4.49
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.13
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenol
CID 166491213
3-bromo-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]aniline
CID 166491526
4-bromo-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide
CID 166491336
6-bromo-7-ethyl-1,2-benzoxazole
CID 130064075
3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-fluoro-4-iodophenol
CID 166491478
3-[4-(4-bromo-2,3-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-ol
CID 166474235
1,4-diethyl-3-(trifluoromethyl)pyrazole
CID 155736271
4-(difluoromethyl)-1-ethyl-3-(trifluoromethyl)pyrazole
CID 118357698
(5-cyclopropyl-1,2-oxazol-4-yl)-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
CID 18996942
1-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N,N-dimethylmethanamine
CID 118357705
(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,6-dihydro-4H-thieno[2,3-c]pyrrole
CID 168987821
7-bromo-6-methyl-1,2-benzoxazole
CID 130063933

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-bromo-7-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2-benzoxazole (CID 166491094) is 6-bromo-7-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-bromo-7-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-bromo-7-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2-benzoxazole is CCn1cc(-c2c(Br)ccc3cnoc23)c(C(F)(F)F)n1.
What is the InChIKey of 6-bromo-7-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2-benzoxazole?
The InChIKey is OSASECUDGBNGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N3O/c1-2-20-6-8(12(19-20)13(15,16)17)10-9(14)4-3-7-5-18-21-11(7)10/h3-6H,2H2,1H3.
What are the key properties of 6-bromo-7-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2-benzoxazole?
6-bromo-7-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2-benzoxazole has a molecular weight of 360.13 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 166491094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).