2-(3-bromophenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

C19H25BrN2O3 — CID 55425398

IUPAC2-(3-bromophenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)OCCOc1cccc(Br)c1
InChIInChI=1S/C19H25BrN2O3/c1-13(2)12-22-15(4)18(14(3)21-22)11-19(23)25-9-8-24-17-7-5-6-16(20)10-17/h5-7,10,13H,8-9,11-12H2,1-4H3
InChIKeyJFSJWRSQYGTHJM-UHFFFAOYSA-N
MW409.32 g/mol
LogP4.08
Rot. Bonds8

About 2-(3-bromophenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

2-(3-bromophenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (PubChem CID 55425398) has the molecular formula C19H25BrN2O3 and a molecular weight of 409.32 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
PubChem CID55425398
Molecular FormulaC19H25BrN2O3
Molecular Weight409.32 g/mol
Exact Mass408.10
IUPAC Name2-(3-bromophenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)OCCOc1cccc(Br)c1
InChIInChI=1S/C19H25BrN2O3/c1-13(2)12-22-15(4)18(14(3)21-22)11-19(23)25-9-8-24-17-7-5-6-16(20)10-17/h5-7,10,13H,8-9,11-12H2,1-4H3
InChIKeyJFSJWRSQYGTHJM-UHFFFAOYSA-N
XLogP4.08
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 54.08
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-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425475
2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425490
2-(3-bromophenoxy)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]propanehydrazide
CID 46656899
2-hydroxyethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55563465
(4-bromo-2-fluorophenyl) 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55413339
2-(3-bromophenoxy)ethyl 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449633
ethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate
CID 63276296
(4-methylphenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426219
2-(4-bromophenoxy)ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 55476879
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 38449351
[2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 27935310
(3,3-dimethyl-2-oxobutyl) 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426340

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (CID 55425398) is 2-(3-bromophenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is Cc1nn(CC(C)C)c(C)c1CC(=O)OCCOc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The InChIKey is JFSJWRSQYGTHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O3/c1-13(2)12-22-15(4)18(14(3)21-22)11-19(23)25-9-8-24-17-7-5-6-16(20)10-17/h5-7,10,13H,8-9,11-12H2,1-4H3.
What are the key properties of 2-(3-bromophenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
2-(3-bromophenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate has a molecular weight of 409.32 g/mol, XLogP of 4.08, 8 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-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 55425398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).