4-(bromomethyl)-5-(trifluoromethyl)-1H-pyrazole

C5H4BrF3N2 — CID 66437045

IUPAC4-(bromomethyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1[nH]ncc1CBr
InChIInChI=1S/C5H4BrF3N2/c6-1-3-2-10-11-4(3)5(7,8)9/h2H,1H2,(H,10,11)
InChIKeyPXVQREZRNOCOBR-UHFFFAOYSA-N
MW229.00 g/mol
LogP2.32
Rot. Bonds1

About 4-(bromomethyl)-5-(trifluoromethyl)-1H-pyrazole

4-(bromomethyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 66437045) has the molecular formula C5H4BrF3N2 and a molecular weight of 229.00 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID66437045
Molecular FormulaC5H4BrF3N2
Molecular Weight229.00 g/mol
Exact Mass227.95
IUPAC Name4-(bromomethyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1[nH]ncc1CBr
InChIInChI=1S/C5H4BrF3N2/c6-1-3-2-10-11-4(3)5(7,8)9/h2H,1H2,(H,10,11)
InChIKeyPXVQREZRNOCOBR-UHFFFAOYSA-N
XLogP2.32
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.00
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-(bromomethyl)-5-(trifluoromethyl)-1H-pyrazole (CID 66437045) is 4-(bromomethyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-(bromomethyl)-5-(trifluoromethyl)-1H-pyrazole is FC(F)(F)c1[nH]ncc1CBr.
What is the InChIKey of 4-(bromomethyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is PXVQREZRNOCOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrF3N2/c6-1-3-2-10-11-4(3)5(7,8)9/h2H,1H2,(H,10,11).
What are the key properties of 4-(bromomethyl)-5-(trifluoromethyl)-1H-pyrazole?
4-(bromomethyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 229.00 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 66437045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).