4-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazole

C11H8BrF3N2O — CID 67774573

IUPAC4-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazole
SMILESFC(F)(F)Oc1ccc(-c2[nH]ncc2CBr)cc1
InChIInChI=1S/C11H8BrF3N2O/c12-5-8-6-16-17-10(8)7-1-3-9(4-2-7)18-11(13,14)15/h1-4,6H,5H2,(H,16,17)
InChIKeyFCAFQYQBYDURBG-UHFFFAOYSA-N
MW321.10 g/mol
LogP3.87
Rot. Bonds3

About 4-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazole

4-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazole (PubChem CID 67774573) has the molecular formula C11H8BrF3N2O and a molecular weight of 321.10 g/mol. Its IUPAC name is 4-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazole
PubChem CID67774573
Molecular FormulaC11H8BrF3N2O
Molecular Weight321.10 g/mol
Exact Mass319.98
IUPAC Name4-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazole
SMILESFC(F)(F)Oc1ccc(-c2[nH]ncc2CBr)cc1
InChIInChI=1S/C11H8BrF3N2O/c12-5-8-6-16-17-10(8)7-1-3-9(4-2-7)18-11(13,14)15/h1-4,6H,5H2,(H,16,17)
InChIKeyFCAFQYQBYDURBG-UHFFFAOYSA-N
XLogP3.87
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 53.87
H-Bond Donors ≤ 51
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-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazole?
The IUPAC name of 4-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazole (CID 67774573) is 4-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazole?
The canonical SMILES for 4-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazole is FC(F)(F)Oc1ccc(-c2[nH]ncc2CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazole?
The InChIKey is FCAFQYQBYDURBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2O/c12-5-8-6-16-17-10(8)7-1-3-9(4-2-7)18-11(13,14)15/h1-4,6H,5H2,(H,16,17).
What are the key properties of 4-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazole?
4-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazole has a molecular weight of 321.10 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazole is sourced from PubChem (CID 67774573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).