tert-butyl 5-(bromomethyl)-3-(trifluoromethyl)pyrazole-1-carboxylate

C10H12BrF3N2O2 — CID 46835609

IUPACtert-butyl 5-(bromomethyl)-3-(trifluoromethyl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(C(F)(F)F)cc1CBr
InChIInChI=1S/C10H12BrF3N2O2/c1-9(2,3)18-8(17)16-6(5-11)4-7(15-16)10(12,13)14/h4H,5H2,1-3H3
InChIKeyQSEALTODMZJEHK-UHFFFAOYSA-N
MW329.12 g/mol
LogP3.58
Rot. Bonds1

About tert-butyl 5-(bromomethyl)-3-(trifluoromethyl)pyrazole-1-carboxylate

tert-butyl 5-(bromomethyl)-3-(trifluoromethyl)pyrazole-1-carboxylate (PubChem CID 46835609) has the molecular formula C10H12BrF3N2O2 and a molecular weight of 329.12 g/mol. Its IUPAC name is tert-butyl 5-(bromomethyl)-3-(trifluoromethyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(bromomethyl)-3-(trifluoromethyl)pyrazole-1-carboxylate
PubChem CID46835609
Molecular FormulaC10H12BrF3N2O2
Molecular Weight329.12 g/mol
Exact Mass328.00
IUPAC Nametert-butyl 5-(bromomethyl)-3-(trifluoromethyl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(C(F)(F)F)cc1CBr
InChIInChI=1S/C10H12BrF3N2O2/c1-9(2,3)18-8(17)16-6(5-11)4-7(15-16)10(12,13)14/h4H,5H2,1-3H3
InChIKeyQSEALTODMZJEHK-UHFFFAOYSA-N
XLogP3.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.12
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl 5-(bromomethyl)-3-(trifluoromethyl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(bromomethyl)-3-(trifluoromethyl)pyrazole-1-carboxylate (CID 46835609) is tert-butyl 5-(bromomethyl)-3-(trifluoromethyl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(bromomethyl)-3-(trifluoromethyl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(bromomethyl)-3-(trifluoromethyl)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(C(F)(F)F)cc1CBr.
What is the InChIKey of tert-butyl 5-(bromomethyl)-3-(trifluoromethyl)pyrazole-1-carboxylate?
The InChIKey is QSEALTODMZJEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O2/c1-9(2,3)18-8(17)16-6(5-11)4-7(15-16)10(12,13)14/h4H,5H2,1-3H3.
What are the key properties of tert-butyl 5-(bromomethyl)-3-(trifluoromethyl)pyrazole-1-carboxylate?
tert-butyl 5-(bromomethyl)-3-(trifluoromethyl)pyrazole-1-carboxylate has a molecular weight of 329.12 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(bromomethyl)-3-(trifluoromethyl)pyrazole-1-carboxylate is sourced from PubChem (CID 46835609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).