4-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole

C6H6BrF3N2 — CID 69148193

IUPAC4-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1cc(CBr)c(C(F)(F)F)n1
InChIInChI=1S/C6H6BrF3N2/c1-12-3-4(2-7)5(11-12)6(8,9)10/h3H,2H2,1H3
InChIKeySLALYMVQCMBGQL-UHFFFAOYSA-N
MW243.03 g/mol
LogP2.33
Rot. Bonds1

About 4-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole

4-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 69148193) has the molecular formula C6H6BrF3N2 and a molecular weight of 243.03 g/mol. Its IUPAC name is 4-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID69148193
Molecular FormulaC6H6BrF3N2
Molecular Weight243.03 g/mol
Exact Mass241.97
IUPAC Name4-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1cc(CBr)c(C(F)(F)F)n1
InChIInChI=1S/C6H6BrF3N2/c1-12-3-4(2-7)5(11-12)6(8,9)10/h3H,2H2,1H3
InChIKeySLALYMVQCMBGQL-UHFFFAOYSA-N
XLogP2.33
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.03
LogP ≤ 52.33
H-Bond Donors ≤ 50
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)-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole (CID 69148193) is 4-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole is Cn1cc(CBr)c(C(F)(F)F)n1.
What is the InChIKey of 4-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is SLALYMVQCMBGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF3N2/c1-12-3-4(2-7)5(11-12)6(8,9)10/h3H,2H2,1H3.
What are the key properties of 4-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
4-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 243.03 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 69148193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).