2-(4-bromophenoxy)ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate

C16H19BrN2O3 — CID 55476879

IUPAC2-(4-bromophenoxy)ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1CC(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C16H19BrN2O3/c1-11-15(12(2)19(3)18-11)10-16(20)22-9-8-21-14-6-4-13(17)5-7-14/h4-7H,8-10H2,1-3H3
InChIKeyXDNOLDFCUQCYOB-UHFFFAOYSA-N
MW367.24 g/mol
LogP2.96
Rot. Bonds6

About 2-(4-bromophenoxy)ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate

2-(4-bromophenoxy)ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate (PubChem CID 55476879) has the molecular formula C16H19BrN2O3 and a molecular weight of 367.24 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
PubChem CID55476879
Molecular FormulaC16H19BrN2O3
Molecular Weight367.24 g/mol
Exact Mass366.06
IUPAC Name2-(4-bromophenoxy)ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1CC(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C16H19BrN2O3/c1-11-15(12(2)19(3)18-11)10-16(20)22-9-8-21-14-6-4-13(17)5-7-14/h4-7H,8-10H2,1-3H3
InChIKeyXDNOLDFCUQCYOB-UHFFFAOYSA-N
XLogP2.96
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate (CID 55476879) is 2-(4-bromophenoxy)ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate is Cc1nn(C)c(C)c1CC(=O)OCCOc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The InChIKey is XDNOLDFCUQCYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3/c1-11-15(12(2)19(3)18-11)10-16(20)22-9-8-21-14-6-4-13(17)5-7-14/h4-7H,8-10H2,1-3H3.
What are the key properties of 2-(4-bromophenoxy)ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
2-(4-bromophenoxy)ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate has a molecular weight of 367.24 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate is sourced from PubChem (CID 55476879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).