4-bromo-5-ethyl-3-(trifluoromethyl)-1H-pyrazole

C6H6BrF3N2 — CID 51358344

IUPAC4-bromo-5-ethyl-3-(trifluoromethyl)-1H-pyrazole
SMILESCCc1[nH]nc(C(F)(F)F)c1Br
InChIInChI=1S/C6H6BrF3N2/c1-2-3-4(7)5(12-11-3)6(8,9)10/h2H2,1H3,(H,11,12)
InChIKeyABNJLIKODABCNP-UHFFFAOYSA-N
MW243.03 g/mol
LogP2.75
Rot. Bonds1

About 4-bromo-5-ethyl-3-(trifluoromethyl)-1H-pyrazole

4-bromo-5-ethyl-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 51358344) has the molecular formula C6H6BrF3N2 and a molecular weight of 243.03 g/mol. Its IUPAC name is 4-bromo-5-ethyl-3-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-5-ethyl-3-(trifluoromethyl)-1H-pyrazole
PubChem CID51358344
Molecular FormulaC6H6BrF3N2
Molecular Weight243.03 g/mol
Exact Mass241.97
IUPAC Name4-bromo-5-ethyl-3-(trifluoromethyl)-1H-pyrazole
SMILESCCc1[nH]nc(C(F)(F)F)c1Br
InChIInChI=1S/C6H6BrF3N2/c1-2-3-4(7)5(12-11-3)6(8,9)10/h2H2,1H3,(H,11,12)
InChIKeyABNJLIKODABCNP-UHFFFAOYSA-N
XLogP2.75
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.03
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-ethyl-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-bromo-5-ethyl-3-(trifluoromethyl)-1H-pyrazole (CID 51358344) is 4-bromo-5-ethyl-3-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-bromo-5-ethyl-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-bromo-5-ethyl-3-(trifluoromethyl)-1H-pyrazole is CCc1[nH]nc(C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-5-ethyl-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is ABNJLIKODABCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF3N2/c1-2-3-4(7)5(12-11-3)6(8,9)10/h2H2,1H3,(H,11,12).
What are the key properties of 4-bromo-5-ethyl-3-(trifluoromethyl)-1H-pyrazole?
4-bromo-5-ethyl-3-(trifluoromethyl)-1H-pyrazole has a molecular weight of 243.03 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-ethyl-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 51358344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).