4-bromo-1,3,5-trimethylpyrazole

C6H9BrN2 — CID 519181

IUPAC4-bromo-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1Br
InChIInChI=1S/C6H9BrN2/c1-4-6(7)5(2)9(3)8-4/h1-3H3
InChIKeyUNTQXOJGXGRHMG-UHFFFAOYSA-N
MW189.06 g/mol
LogP1.80
Rot. Bonds

About 4-bromo-1,3,5-trimethylpyrazole

4-bromo-1,3,5-trimethylpyrazole (PubChem CID 519181) has the molecular formula C6H9BrN2 and a molecular weight of 189.06 g/mol. Its IUPAC name is 4-bromo-1,3,5-trimethylpyrazole.

Molecular Properties

Compound Name4-bromo-1,3,5-trimethylpyrazole
PubChem CID519181
Molecular FormulaC6H9BrN2
Molecular Weight189.06 g/mol
Exact Mass187.99
IUPAC Name4-bromo-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1Br
InChIInChI=1S/C6H9BrN2/c1-4-6(7)5(2)9(3)8-4/h1-3H3
InChIKeyUNTQXOJGXGRHMG-UHFFFAOYSA-N
XLogP1.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.06
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3,5-trimethylpyrazole?
The IUPAC name of 4-bromo-1,3,5-trimethylpyrazole (CID 519181) is 4-bromo-1,3,5-trimethylpyrazole.
What is the SMILES notation for 4-bromo-1,3,5-trimethylpyrazole?
The canonical SMILES for 4-bromo-1,3,5-trimethylpyrazole is Cc1nn(C)c(C)c1Br.
What is the InChIKey of 4-bromo-1,3,5-trimethylpyrazole?
The InChIKey is UNTQXOJGXGRHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2/c1-4-6(7)5(2)9(3)8-4/h1-3H3.
What are the key properties of 4-bromo-1,3,5-trimethylpyrazole?
4-bromo-1,3,5-trimethylpyrazole has a molecular weight of 189.06 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3,5-trimethylpyrazole is sourced from PubChem (CID 519181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).