5-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1,4-dimethylpyrazole

C13H12BrF3N2 — CID 71226382

IUPAC5-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1,4-dimethylpyrazole
SMILESCc1cnn(C)c1Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H12BrF3N2/c1-8-7-18-19(2)12(8)6-9-5-10(13(15,16)17)3-4-11(9)14/h3-5,7H,6H2,1-2H3
InChIKeyWFDDGKDEPIWKGP-UHFFFAOYSA-N
MW333.15 g/mol
LogP4.10
Rot. Bonds2

About 5-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1,4-dimethylpyrazole

5-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1,4-dimethylpyrazole (PubChem CID 71226382) has the molecular formula C13H12BrF3N2 and a molecular weight of 333.15 g/mol. Its IUPAC name is 5-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1,4-dimethylpyrazole.

Molecular Properties

Compound Name5-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1,4-dimethylpyrazole
PubChem CID71226382
Molecular FormulaC13H12BrF3N2
Molecular Weight333.15 g/mol
Exact Mass332.01
IUPAC Name5-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1,4-dimethylpyrazole
SMILESCc1cnn(C)c1Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H12BrF3N2/c1-8-7-18-19(2)12(8)6-9-5-10(13(15,16)17)3-4-11(9)14/h3-5,7H,6H2,1-2H3
InChIKeyWFDDGKDEPIWKGP-UHFFFAOYSA-N
XLogP4.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1,4-dimethylpyrazole?
The IUPAC name of 5-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1,4-dimethylpyrazole (CID 71226382) is 5-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1,4-dimethylpyrazole.
What is the SMILES notation for 5-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1,4-dimethylpyrazole?
The canonical SMILES for 5-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1,4-dimethylpyrazole is Cc1cnn(C)c1Cc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 5-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1,4-dimethylpyrazole?
The InChIKey is WFDDGKDEPIWKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2/c1-8-7-18-19(2)12(8)6-9-5-10(13(15,16)17)3-4-11(9)14/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1,4-dimethylpyrazole?
5-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1,4-dimethylpyrazole has a molecular weight of 333.15 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1,4-dimethylpyrazole is sourced from PubChem (CID 71226382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).