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

C15H17BrN2O3 — CID 55449633

IUPAC2-(3-bromophenoxy)ethyl 2-(3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1cc(C)n(CC(=O)OCCOc2cccc(Br)c2)n1
InChIInChI=1S/C15H17BrN2O3/c1-11-8-12(2)18(17-11)10-15(19)21-7-6-20-14-5-3-4-13(16)9-14/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyIWXXKRJSIDPBLM-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.88
Rot. Bonds6

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

2-(3-bromophenoxy)ethyl 2-(3,5-dimethylpyrazol-1-yl)acetate (PubChem CID 55449633) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 2-(3,5-dimethylpyrazol-1-yl)acetate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 2-(3,5-dimethylpyrazol-1-yl)acetate
PubChem CID55449633
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name2-(3-bromophenoxy)ethyl 2-(3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1cc(C)n(CC(=O)OCCOc2cccc(Br)c2)n1
InChIInChI=1S/C15H17BrN2O3/c1-11-8-12(2)18(17-11)10-15(19)21-7-6-20-14-5-3-4-13(16)9-14/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyIWXXKRJSIDPBLM-UHFFFAOYSA-N
XLogP2.88
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.88
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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Related Compounds

2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562154
2-(3-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562156
2-(3-bromophenoxy)ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644722
2-(3-bromophenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425398
2-(3-bromophenoxy)ethyl 2-phenoxyacetate
CID 55313634
2-(3-bromophenoxy)ethyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 55603448
3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55568167
2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562039
2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate
CID 55323496
2-(3-bromophenoxy)ethyl 2-amino-6-methylbenzoate
CID 63450116
2-(3-bromophenoxy)ethyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 55326832
4-[2-(3-bromophenoxy)ethoxy]benzamide
CID 26217003

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl 2-(3,5-dimethylpyrazol-1-yl)acetate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 2-(3,5-dimethylpyrazol-1-yl)acetate (CID 55449633) is 2-(3-bromophenoxy)ethyl 2-(3,5-dimethylpyrazol-1-yl)acetate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 2-(3,5-dimethylpyrazol-1-yl)acetate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 2-(3,5-dimethylpyrazol-1-yl)acetate is Cc1cc(C)n(CC(=O)OCCOc2cccc(Br)c2)n1.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 2-(3,5-dimethylpyrazol-1-yl)acetate?
The InChIKey is IWXXKRJSIDPBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-11-8-12(2)18(17-11)10-15(19)21-7-6-20-14-5-3-4-13(16)9-14/h3-5,8-9H,6-7,10H2,1-2H3.
What are the key properties of 2-(3-bromophenoxy)ethyl 2-(3,5-dimethylpyrazol-1-yl)acetate?
2-(3-bromophenoxy)ethyl 2-(3,5-dimethylpyrazol-1-yl)acetate has a molecular weight of 353.22 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl 2-(3,5-dimethylpyrazol-1-yl)acetate is sourced from PubChem (CID 55449633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).