4-[(4-bromophenoxy)methyl]-1,3,5-trimethylpyrazole

C13H15BrN2O — CID 56946160

IUPAC4-[(4-bromophenoxy)methyl]-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1COc1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O/c1-9-13(10(2)16(3)15-9)8-17-12-6-4-11(14)5-7-12/h4-7H,8H2,1-3H3
InChIKeyJTNZOQQWRCASOY-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.38
Rot. Bonds3

About 4-[(4-bromophenoxy)methyl]-1,3,5-trimethylpyrazole

4-[(4-bromophenoxy)methyl]-1,3,5-trimethylpyrazole (PubChem CID 56946160) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 4-[(4-bromophenoxy)methyl]-1,3,5-trimethylpyrazole.

Molecular Properties

Compound Name4-[(4-bromophenoxy)methyl]-1,3,5-trimethylpyrazole
PubChem CID56946160
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name4-[(4-bromophenoxy)methyl]-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1COc1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O/c1-9-13(10(2)16(3)15-9)8-17-12-6-4-11(14)5-7-12/h4-7H,8H2,1-3H3
InChIKeyJTNZOQQWRCASOY-UHFFFAOYSA-N
XLogP3.38
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenoxy)methyl]-1,3,5-trimethylpyrazole?
The IUPAC name of 4-[(4-bromophenoxy)methyl]-1,3,5-trimethylpyrazole (CID 56946160) is 4-[(4-bromophenoxy)methyl]-1,3,5-trimethylpyrazole.
What is the SMILES notation for 4-[(4-bromophenoxy)methyl]-1,3,5-trimethylpyrazole?
The canonical SMILES for 4-[(4-bromophenoxy)methyl]-1,3,5-trimethylpyrazole is Cc1nn(C)c(C)c1COc1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenoxy)methyl]-1,3,5-trimethylpyrazole?
The InChIKey is JTNZOQQWRCASOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-9-13(10(2)16(3)15-9)8-17-12-6-4-11(14)5-7-12/h4-7H,8H2,1-3H3.
What are the key properties of 4-[(4-bromophenoxy)methyl]-1,3,5-trimethylpyrazole?
4-[(4-bromophenoxy)methyl]-1,3,5-trimethylpyrazole has a molecular weight of 295.18 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenoxy)methyl]-1,3,5-trimethylpyrazole is sourced from PubChem (CID 56946160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).