5-bromo-1-propan-2-yl-3-(trifluoromethyl)pyrazole

C7H8BrF3N2 — CID 90162778

IUPAC5-bromo-1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)n1nc(C(F)(F)F)cc1Br
InChIInChI=1S/C7H8BrF3N2/c1-4(2)13-6(8)3-5(12-13)7(9,10)11/h3-4H,1-2H3
InChIKeyFNXUIFAAEIOZOF-UHFFFAOYSA-N
MW257.05 g/mol
LogP3.25
Rot. Bonds1

About 5-bromo-1-propan-2-yl-3-(trifluoromethyl)pyrazole

5-bromo-1-propan-2-yl-3-(trifluoromethyl)pyrazole (PubChem CID 90162778) has the molecular formula C7H8BrF3N2 and a molecular weight of 257.05 g/mol. Its IUPAC name is 5-bromo-1-propan-2-yl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-bromo-1-propan-2-yl-3-(trifluoromethyl)pyrazole
PubChem CID90162778
Molecular FormulaC7H8BrF3N2
Molecular Weight257.05 g/mol
Exact Mass255.98
IUPAC Name5-bromo-1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)n1nc(C(F)(F)F)cc1Br
InChIInChI=1S/C7H8BrF3N2/c1-4(2)13-6(8)3-5(12-13)7(9,10)11/h3-4H,1-2H3
InChIKeyFNXUIFAAEIOZOF-UHFFFAOYSA-N
XLogP3.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.05
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-bromo-1-propan-2-yl-3-(trifluoromethyl)pyrazole (CID 90162778) is 5-bromo-1-propan-2-yl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-bromo-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-bromo-1-propan-2-yl-3-(trifluoromethyl)pyrazole is CC(C)n1nc(C(F)(F)F)cc1Br.
What is the InChIKey of 5-bromo-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The InChIKey is FNXUIFAAEIOZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF3N2/c1-4(2)13-6(8)3-5(12-13)7(9,10)11/h3-4H,1-2H3.
What are the key properties of 5-bromo-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
5-bromo-1-propan-2-yl-3-(trifluoromethyl)pyrazole has a molecular weight of 257.05 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-propan-2-yl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 90162778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).