4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole

C8H10BrF3N2O — CID 106705698

IUPAC4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole
SMILESCc1nn(COCC(F)(F)F)c(C)c1Br
InChIInChI=1S/C8H10BrF3N2O/c1-5-7(9)6(2)14(13-5)4-15-3-8(10,11)12/h3-4H2,1-2H3
InChIKeyIOZCMROQEIZRNS-UHFFFAOYSA-N
MW287.08 g/mol
LogP2.80
Rot. Bonds3

About 4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole

4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole (PubChem CID 106705698) has the molecular formula C8H10BrF3N2O and a molecular weight of 287.08 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole
PubChem CID106705698
Molecular FormulaC8H10BrF3N2O
Molecular Weight287.08 g/mol
Exact Mass285.99
IUPAC Name4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole
SMILESCc1nn(COCC(F)(F)F)c(C)c1Br
InChIInChI=1S/C8H10BrF3N2O/c1-5-7(9)6(2)14(13-5)4-15-3-8(10,11)12/h3-4H2,1-2H3
InChIKeyIOZCMROQEIZRNS-UHFFFAOYSA-N
XLogP2.80
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.08
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole?
The IUPAC name of 4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole (CID 106705698) is 4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole.
What is the SMILES notation for 4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole?
The canonical SMILES for 4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole is Cc1nn(COCC(F)(F)F)c(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole?
The InChIKey is IOZCMROQEIZRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF3N2O/c1-5-7(9)6(2)14(13-5)4-15-3-8(10,11)12/h3-4H2,1-2H3.
What are the key properties of 4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole?
4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole has a molecular weight of 287.08 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole is sourced from PubChem (CID 106705698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).