2-[4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxy-1,3-benzoxazole

C13H9BrF3N3O2 — CID 141411607

IUPAC2-[4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxy-1,3-benzoxazole
SMILESCc1nn(CC(F)(F)F)c(Oc2nc3ccccc3o2)c1Br
InChIInChI=1S/C13H9BrF3N3O2/c1-7-10(14)11(20(19-7)6-13(15,16)17)22-12-18-8-4-2-3-5-9(8)21-12/h2-5H,6H2,1H3
InChIKeyQOWPUKIGEXYRGA-UHFFFAOYSA-N
MW376.13 g/mol
LogP4.45
Rot. Bonds3

About 2-[4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxy-1,3-benzoxazole

2-[4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxy-1,3-benzoxazole (PubChem CID 141411607) has the molecular formula C13H9BrF3N3O2 and a molecular weight of 376.13 g/mol. Its IUPAC name is 2-[4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxy-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxy-1,3-benzoxazole
PubChem CID141411607
Molecular FormulaC13H9BrF3N3O2
Molecular Weight376.13 g/mol
Exact Mass374.98
IUPAC Name2-[4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxy-1,3-benzoxazole
SMILESCc1nn(CC(F)(F)F)c(Oc2nc3ccccc3o2)c1Br
InChIInChI=1S/C13H9BrF3N3O2/c1-7-10(14)11(20(19-7)6-13(15,16)17)22-12-18-8-4-2-3-5-9(8)21-12/h2-5H,6H2,1H3
InChIKeyQOWPUKIGEXYRGA-UHFFFAOYSA-N
XLogP4.45
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.13
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-1,3-benzoxazole
CID 155662899
2-propoxy-1,3-benzoxazole
CID 23395170
4-(1,3-benzoxazol-2-yloxy)-5-fluoro-2-methylaniline
CID 114417599
2-pentoxy-1,3-benzoxazole
CID 175319075
2-(2-bromo-4-methoxyphenoxy)-1,3-benzoxazole
CID 104707726
1,3-benzoxazol-2-yloxyimino-methyl-oxidoazanium
CID 58667120
2-[2-(trifluoromethyl)quinolin-7-yl]oxy-1,3-benzoxazole
CID 47079119
2-(2-methylpropoxy)-1,3-benzoxazole
CID 122485672
3-(1,3-benzoxazol-2-yloxy)-5-bromoaniline
CID 103589190
1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-(trifluoromethyl)pentan-3-ol
CID 154645715
2-[bromo(difluoro)methyl]-1,3-benzoxazole
CID 10681971
2-(1,3-benzoxazol-2-yloxy)-5-methylbenzoic acid
CID 61396354

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxy-1,3-benzoxazole?
The IUPAC name of 2-[4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxy-1,3-benzoxazole (CID 141411607) is 2-[4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxy-1,3-benzoxazole.
What is the SMILES notation for 2-[4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxy-1,3-benzoxazole?
The canonical SMILES for 2-[4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxy-1,3-benzoxazole is Cc1nn(CC(F)(F)F)c(Oc2nc3ccccc3o2)c1Br.
What is the InChIKey of 2-[4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxy-1,3-benzoxazole?
The InChIKey is QOWPUKIGEXYRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N3O2/c1-7-10(14)11(20(19-7)6-13(15,16)17)22-12-18-8-4-2-3-5-9(8)21-12/h2-5H,6H2,1H3.
What are the key properties of 2-[4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxy-1,3-benzoxazole?
2-[4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxy-1,3-benzoxazole has a molecular weight of 376.13 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxy-1,3-benzoxazole is sourced from PubChem (CID 141411607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).