4-bromo-1,5-dimethyl-3-(trifluoromethyl)pyrazole

C6H6BrF3N2 — CID 11859045

IUPAC4-bromo-1,5-dimethyl-3-(trifluoromethyl)pyrazole
SMILESCc1c(Br)c(C(F)(F)F)nn1C
InChIInChI=1S/C6H6BrF3N2/c1-3-4(7)5(6(8,9)10)11-12(3)2/h1-2H3
InChIKeyIFCNTZRBBLIUMD-UHFFFAOYSA-N
MW243.03 g/mol
LogP2.51
Rot. Bonds

About 4-bromo-1,5-dimethyl-3-(trifluoromethyl)pyrazole

4-bromo-1,5-dimethyl-3-(trifluoromethyl)pyrazole (PubChem CID 11859045) has the molecular formula C6H6BrF3N2 and a molecular weight of 243.03 g/mol. Its IUPAC name is 4-bromo-1,5-dimethyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1,5-dimethyl-3-(trifluoromethyl)pyrazole
PubChem CID11859045
Molecular FormulaC6H6BrF3N2
Molecular Weight243.03 g/mol
Exact Mass241.97
IUPAC Name4-bromo-1,5-dimethyl-3-(trifluoromethyl)pyrazole
SMILESCc1c(Br)c(C(F)(F)F)nn1C
InChIInChI=1S/C6H6BrF3N2/c1-3-4(7)5(6(8,9)10)11-12(3)2/h1-2H3
InChIKeyIFCNTZRBBLIUMD-UHFFFAOYSA-N
XLogP2.51
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.03
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,5-dimethyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-bromo-1,5-dimethyl-3-(trifluoromethyl)pyrazole (CID 11859045) is 4-bromo-1,5-dimethyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-bromo-1,5-dimethyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-bromo-1,5-dimethyl-3-(trifluoromethyl)pyrazole is Cc1c(Br)c(C(F)(F)F)nn1C.
What is the InChIKey of 4-bromo-1,5-dimethyl-3-(trifluoromethyl)pyrazole?
The InChIKey is IFCNTZRBBLIUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF3N2/c1-3-4(7)5(6(8,9)10)11-12(3)2/h1-2H3.
What are the key properties of 4-bromo-1,5-dimethyl-3-(trifluoromethyl)pyrazole?
4-bromo-1,5-dimethyl-3-(trifluoromethyl)pyrazole has a molecular weight of 243.03 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,5-dimethyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 11859045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).