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

C7H8BrF3N2 — CID 121211473

IUPAC4-(bromomethyl)-5-ethyl-3-(trifluoromethyl)-1H-pyrazole
SMILESCCc1[nH]nc(C(F)(F)F)c1CBr
InChIInChI=1S/C7H8BrF3N2/c1-2-5-4(3-8)6(13-12-5)7(9,10)11/h2-3H2,1H3,(H,12,13)
InChIKeyXUJVYBLWYFPARA-UHFFFAOYSA-N
MW257.05 g/mol
LogP2.89
Rot. Bonds2

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

4-(bromomethyl)-5-ethyl-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 121211473) has the molecular formula C7H8BrF3N2 and a molecular weight of 257.05 g/mol. Its IUPAC name is 4-(bromomethyl)-5-ethyl-3-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-ethyl-3-(trifluoromethyl)-1H-pyrazole
PubChem CID121211473
Molecular FormulaC7H8BrF3N2
Molecular Weight257.05 g/mol
Exact Mass255.98
IUPAC Name4-(bromomethyl)-5-ethyl-3-(trifluoromethyl)-1H-pyrazole
SMILESCCc1[nH]nc(C(F)(F)F)c1CBr
InChIInChI=1S/C7H8BrF3N2/c1-2-5-4(3-8)6(13-12-5)7(9,10)11/h2-3H2,1H3,(H,12,13)
InChIKeyXUJVYBLWYFPARA-UHFFFAOYSA-N
XLogP2.89
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.05
LogP ≤ 52.89
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-ethyl-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-(bromomethyl)-5-ethyl-3-(trifluoromethyl)-1H-pyrazole (CID 121211473) is 4-(bromomethyl)-5-ethyl-3-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-ethyl-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-(bromomethyl)-5-ethyl-3-(trifluoromethyl)-1H-pyrazole is CCc1[nH]nc(C(F)(F)F)c1CBr.
What is the InChIKey of 4-(bromomethyl)-5-ethyl-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is XUJVYBLWYFPARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF3N2/c1-2-5-4(3-8)6(13-12-5)7(9,10)11/h2-3H2,1H3,(H,12,13).
What are the key properties of 4-(bromomethyl)-5-ethyl-3-(trifluoromethyl)-1H-pyrazole?
4-(bromomethyl)-5-ethyl-3-(trifluoromethyl)-1H-pyrazole has a molecular weight of 257.05 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-ethyl-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 121211473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).