1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole

C13H15BrN2O — CID 974482

IUPAC1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(CCOc2ccc(Br)cc2)n1
InChIInChI=1S/C13H15BrN2O/c1-10-9-11(2)16(15-10)7-8-17-13-5-3-12(14)4-6-13/h3-6,9H,7-8H2,1-2H3
InChIKeyYLBXYSSIGICVJD-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.34
Rot. Bonds4

About 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole

1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole (PubChem CID 974482) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole
PubChem CID974482
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(CCOc2ccc(Br)cc2)n1
InChIInChI=1S/C13H15BrN2O/c1-10-9-11(2)16(15-10)7-8-17-13-5-3-12(14)4-6-13/h3-6,9H,7-8H2,1-2H3
InChIKeyYLBXYSSIGICVJD-UHFFFAOYSA-N
XLogP3.34
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole (CID 974482) is 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole is Cc1cc(C)n(CCOc2ccc(Br)cc2)n1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole?
The InChIKey is YLBXYSSIGICVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-10-9-11(2)16(15-10)7-8-17-13-5-3-12(14)4-6-13/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole?
1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole has a molecular weight of 295.18 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 974482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).