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

C6H6BrF3N2 — CID 68964978

IUPAC5-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1CBr
InChIInChI=1S/C6H6BrF3N2/c1-12-4(3-7)2-5(11-12)6(8,9)10/h2H,3H2,1H3
InChIKeyHYOKGGPDWIXPJN-UHFFFAOYSA-N
MW243.03 g/mol
LogP2.33
Rot. Bonds1

About 5-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole

5-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 68964978) has the molecular formula C6H6BrF3N2 and a molecular weight of 243.03 g/mol. Its IUPAC name is 5-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID68964978
Molecular FormulaC6H6BrF3N2
Molecular Weight243.03 g/mol
Exact Mass241.97
IUPAC Name5-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1CBr
InChIInChI=1S/C6H6BrF3N2/c1-12-4(3-7)2-5(11-12)6(8,9)10/h2H,3H2,1H3
InChIKeyHYOKGGPDWIXPJN-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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Related Compounds

1,3,5-Trimethylpyrazole
CID 14081
5-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 12035665
1,5-Dimethyl-3-(trifluoromethyl)pyrazole
CID 12747525
3-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 105486135
4-Bromo-1,5-Dimethyl-3-(Trifluoromethyl)-1H-Pyrazole
CID 11859045
2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-amine
CID 16640649
1H-Pyrazole, 3-(chloromethyl)-1-methyl-5-(trifluoromethyl)-
CID 21698122
5-(chloromethyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 21698230
1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carbonitrile
CID 50896767
5-bromo-3-(difluoromethyl)-1-methyl-1H-pyrazole
CID 118270534
3-Bromo-5-(difluoromethyl)-1-methyl-1H-pyrazole
CID 164886200
5-(Difluoromethyl)-3-ethynyl-1-methylpyrazole
CID 176270227

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole (CID 68964978) is 5-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)cc1CBr.
What is the InChIKey of 5-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is HYOKGGPDWIXPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF3N2/c1-12-4(3-7)2-5(11-12)6(8,9)10/h2H,3H2,1H3.
What are the key properties of 5-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
5-(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 5-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 68964978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).