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

C8H9BrClF3N2 — CID 22380992

IUPAC4-(2-bromo-1-chloroethyl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole
SMILESCc1c(C(Cl)CBr)c(C(F)(F)F)nn1C
InChIInChI=1S/C8H9BrClF3N2/c1-4-6(5(10)3-9)7(8(11,12)13)14-15(4)2/h5H,3H2,1-2H3
InChIKeyZIAORSBMRGQSJX-UHFFFAOYSA-N
MW305.53 g/mol
LogP3.42
Rot. Bonds2

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

4-(2-bromo-1-chloroethyl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole (PubChem CID 22380992) has the molecular formula C8H9BrClF3N2 and a molecular weight of 305.53 g/mol. Its IUPAC name is 4-(2-bromo-1-chloroethyl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(2-bromo-1-chloroethyl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole
PubChem CID22380992
Molecular FormulaC8H9BrClF3N2
Molecular Weight305.53 g/mol
Exact Mass303.96
IUPAC Name4-(2-bromo-1-chloroethyl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole
SMILESCc1c(C(Cl)CBr)c(C(F)(F)F)nn1C
InChIInChI=1S/C8H9BrClF3N2/c1-4-6(5(10)3-9)7(8(11,12)13)14-15(4)2/h5H,3H2,1-2H3
InChIKeyZIAORSBMRGQSJX-UHFFFAOYSA-N
XLogP3.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.53
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-1-chloroethyl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(2-bromo-1-chloroethyl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole (CID 22380992) is 4-(2-bromo-1-chloroethyl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(2-bromo-1-chloroethyl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(2-bromo-1-chloroethyl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole is Cc1c(C(Cl)CBr)c(C(F)(F)F)nn1C.
What is the InChIKey of 4-(2-bromo-1-chloroethyl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole?
The InChIKey is ZIAORSBMRGQSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClF3N2/c1-4-6(5(10)3-9)7(8(11,12)13)14-15(4)2/h5H,3H2,1-2H3.
What are the key properties of 4-(2-bromo-1-chloroethyl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole?
4-(2-bromo-1-chloroethyl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole has a molecular weight of 305.53 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-1-chloroethyl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 22380992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).