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

C14H17BrN2O — CID 54970941

IUPAC1-[2-(4-bromophenoxy)ethyl]-3,4,5-trimethylpyrazole
SMILESCc1nn(CCOc2ccc(Br)cc2)c(C)c1C
InChIInChI=1S/C14H17BrN2O/c1-10-11(2)16-17(12(10)3)8-9-18-14-6-4-13(15)5-7-14/h4-7H,8-9H2,1-3H3
InChIKeyURTJQJCRVHGXOJ-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.65
Rot. Bonds4

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

1-[2-(4-bromophenoxy)ethyl]-3,4,5-trimethylpyrazole (PubChem CID 54970941) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-3,4,5-trimethylpyrazole.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-3,4,5-trimethylpyrazole
PubChem CID54970941
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-3,4,5-trimethylpyrazole
SMILESCc1nn(CCOc2ccc(Br)cc2)c(C)c1C
InChIInChI=1S/C14H17BrN2O/c1-10-11(2)16-17(12(10)3)8-9-18-14-6-4-13(15)5-7-14/h4-7H,8-9H2,1-3H3
InChIKeyURTJQJCRVHGXOJ-UHFFFAOYSA-N
XLogP3.65
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.65
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]-3,4,5-trimethylpyrazole?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3,4,5-trimethylpyrazole (CID 54970941) is 1-[2-(4-bromophenoxy)ethyl]-3,4,5-trimethylpyrazole.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-3,4,5-trimethylpyrazole?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-3,4,5-trimethylpyrazole is Cc1nn(CCOc2ccc(Br)cc2)c(C)c1C.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-3,4,5-trimethylpyrazole?
The InChIKey is URTJQJCRVHGXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-10-11(2)16-17(12(10)3)8-9-18-14-6-4-13(15)5-7-14/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-3,4,5-trimethylpyrazole?
1-[2-(4-bromophenoxy)ethyl]-3,4,5-trimethylpyrazole has a molecular weight of 309.21 g/mol, XLogP of 3.65, 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]-3,4,5-trimethylpyrazole is sourced from PubChem (CID 54970941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).