4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole

C12H9Br2F3N2 — CID 65485777

IUPAC4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole
SMILESCc1nn(-c2ccc(Br)cc2C(F)(F)F)c(C)c1Br
InChIInChI=1S/C12H9Br2F3N2/c1-6-11(14)7(2)19(18-6)10-4-3-8(13)5-9(10)12(15,16)17/h3-5H,1-2H3
InChIKeyXFHWZMKWIVFBSM-UHFFFAOYSA-N
MW398.02 g/mol
LogP5.03
Rot. Bonds1

About 4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole

4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole (PubChem CID 65485777) has the molecular formula C12H9Br2F3N2 and a molecular weight of 398.02 g/mol. Its IUPAC name is 4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole
PubChem CID65485777
Molecular FormulaC12H9Br2F3N2
Molecular Weight398.02 g/mol
Exact Mass395.91
IUPAC Name4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole
SMILESCc1nn(-c2ccc(Br)cc2C(F)(F)F)c(C)c1Br
InChIInChI=1S/C12H9Br2F3N2/c1-6-11(14)7(2)19(18-6)10-4-3-8(13)5-9(10)12(15,16)17/h3-5H,1-2H3
InChIKeyXFHWZMKWIVFBSM-UHFFFAOYSA-N
XLogP5.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.02
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole?
The IUPAC name of 4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole (CID 65485777) is 4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole?
The canonical SMILES for 4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole is Cc1nn(-c2ccc(Br)cc2C(F)(F)F)c(C)c1Br.
What is the InChIKey of 4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole?
The InChIKey is XFHWZMKWIVFBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2F3N2/c1-6-11(14)7(2)19(18-6)10-4-3-8(13)5-9(10)12(15,16)17/h3-5H,1-2H3.
What are the key properties of 4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole?
4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole has a molecular weight of 398.02 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 65485777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).