3-bromo-2-[1-(1-ethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine

C13H13BrF3N3O — CID 139783592

IUPAC3-bromo-2-[1-(1-ethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine
SMILESCCOC(C)n1nc(C(F)(F)F)cc1-c1ncccc1Br
InChIInChI=1S/C13H13BrF3N3O/c1-3-21-8(2)20-10(7-11(19-20)13(15,16)17)12-9(14)5-4-6-18-12/h4-8H,3H2,1-2H3
InChIKeyWHEUVSCQASPHSH-UHFFFAOYSA-N
MW364.17 g/mol
LogP4.28
Rot. Bonds4

About 3-bromo-2-[1-(1-ethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine

3-bromo-2-[1-(1-ethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine (PubChem CID 139783592) has the molecular formula C13H13BrF3N3O and a molecular weight of 364.17 g/mol. Its IUPAC name is 3-bromo-2-[1-(1-ethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine.

Molecular Properties

Compound Name3-bromo-2-[1-(1-ethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine
PubChem CID139783592
Molecular FormulaC13H13BrF3N3O
Molecular Weight364.17 g/mol
Exact Mass363.02
IUPAC Name3-bromo-2-[1-(1-ethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine
SMILESCCOC(C)n1nc(C(F)(F)F)cc1-c1ncccc1Br
InChIInChI=1S/C13H13BrF3N3O/c1-3-21-8(2)20-10(7-11(19-20)13(15,16)17)12-9(14)5-4-6-18-12/h4-8H,3H2,1-2H3
InChIKeyWHEUVSCQASPHSH-UHFFFAOYSA-N
XLogP4.28
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]ethynyl-trimethylsilane
CID 139879373
5-(2-bromoethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 168907694
5-chloro-1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole
CID 130917876
5-ethoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine
CID 91338292
7-propan-2-yl-4-(trifluoromethyl)-2,3,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
CID 59500341
2-(3-bromo-2-pyridinyl)-3-ethylpyridine
CID 167433763
5-chloro-1-(1-cyclopropylethyl)-3-(trifluoromethyl)pyrazole
CID 66022849
5-chloro-1-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazole
CID 114020821
5-ethoxy-1-phenyl-3-(trifluoromethyl)pyrazole
CID 121014903
3-bromo-2-[5-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine
CID 71146087
ethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 126964813
1-ethyl-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole
CID 70851896

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[1-(1-ethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine?
The IUPAC name of 3-bromo-2-[1-(1-ethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine (CID 139783592) is 3-bromo-2-[1-(1-ethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine.
What is the SMILES notation for 3-bromo-2-[1-(1-ethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine?
The canonical SMILES for 3-bromo-2-[1-(1-ethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine is CCOC(C)n1nc(C(F)(F)F)cc1-c1ncccc1Br.
What is the InChIKey of 3-bromo-2-[1-(1-ethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine?
The InChIKey is WHEUVSCQASPHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3O/c1-3-21-8(2)20-10(7-11(19-20)13(15,16)17)12-9(14)5-4-6-18-12/h4-8H,3H2,1-2H3.
What are the key properties of 3-bromo-2-[1-(1-ethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine?
3-bromo-2-[1-(1-ethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine has a molecular weight of 364.17 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[1-(1-ethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine is sourced from PubChem (CID 139783592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).