3-bromo-5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazole;ethane

C8H12BrF3N2 — CID 156733857

IUPAC3-bromo-5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazole;ethane
SMILESCC.Cc1[nH]nc(Br)c1CC(F)(F)F
InChIInChI=1S/C6H6BrF3N2.C2H6/c1-3-4(2-6(8,9)10)5(7)12-11-3;1-2/h2H2,1H3,(H,11,12);1-2H3
InChIKeyYSTHTVUPAVOHOW-UHFFFAOYSA-N
MW273.10 g/mol
LogP3.61
Rot. Bonds1

About 3-bromo-5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazole;ethane

3-bromo-5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazole;ethane (PubChem CID 156733857) has the molecular formula C8H12BrF3N2 and a molecular weight of 273.10 g/mol. Its IUPAC name is 3-bromo-5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazole;ethane.

Molecular Properties

Compound Name3-bromo-5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazole;ethane
PubChem CID156733857
Molecular FormulaC8H12BrF3N2
Molecular Weight273.10 g/mol
Exact Mass272.01
IUPAC Name3-bromo-5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazole;ethane
SMILESCC.Cc1[nH]nc(Br)c1CC(F)(F)F
InChIInChI=1S/C6H6BrF3N2.C2H6/c1-3-4(2-6(8,9)10)5(7)12-11-3;1-2/h2H2,1H3,(H,11,12);1-2H3
InChIKeyYSTHTVUPAVOHOW-UHFFFAOYSA-N
XLogP3.61
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.10
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(2-Bromoethyl)-3,5-dimethyl-1H-pyrazole
CID 572879
4-Bromo-3-methyl-5-(trifluoromethyl)pyrazole
CID 2736430
5-bromo-3-methyl-4-(trifluoromethyl)-1H-pyrazole
CID 125448910
4-ethyl-5-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 18735151
3,5-dimethyl-4-(trifluoromethyl)-1H-pyrazole
CID 20719699
5-methyl-4-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole
CID 57813035
4-tert-butyl-3-(difluoromethyl)-5-methyl-1H-pyrazole
CID 57813050
4-tert-butyl-5-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 57813063
4,5-dimethyl-3-(trifluoromethyl)-1H-pyrazole
CID 58514740
4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazole
CID 66887155
3-(fluoromethyl)-4,5-dimethyl-1H-pyrazole
CID 68210483
4-ethyl-3-fluoro-5-methyl-1H-pyrazole
CID 68381607

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazole;ethane?
The IUPAC name of 3-bromo-5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazole;ethane (CID 156733857) is 3-bromo-5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazole;ethane.
What is the SMILES notation for 3-bromo-5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazole;ethane?
The canonical SMILES for 3-bromo-5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazole;ethane is CC.Cc1[nH]nc(Br)c1CC(F)(F)F.
What is the InChIKey of 3-bromo-5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazole;ethane?
The InChIKey is YSTHTVUPAVOHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF3N2.C2H6/c1-3-4(2-6(8,9)10)5(7)12-11-3;1-2/h2H2,1H3,(H,11,12);1-2H3.
What are the key properties of 3-bromo-5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazole;ethane?
3-bromo-5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazole;ethane has a molecular weight of 273.10 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazole;ethane is sourced from PubChem (CID 156733857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).