ethyl 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]acetate

C20H20BrN3O4 — CID 175001365

IUPACethyl 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]acetate
SMILESCCOC(=O)COCCOc1ccc(-n2cc(Br)c(-c3ccncc3)n2)cc1
InChIInChI=1S/C20H20BrN3O4/c1-2-27-19(25)14-26-11-12-28-17-5-3-16(4-6-17)24-13-18(21)20(23-24)15-7-9-22-10-8-15/h3-10,13H,2,11-12,14H2,1H3
InChIKeyNEHPTQHSTXANGG-UHFFFAOYSA-N
MW446.30 g/mol
LogP3.66
Rot. Bonds9

About ethyl 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]acetate

ethyl 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]acetate (PubChem CID 175001365) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is ethyl 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]acetate
PubChem CID175001365
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC Nameethyl 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]acetate
SMILESCCOC(=O)COCCOc1ccc(-n2cc(Br)c(-c3ccncc3)n2)cc1
InChIInChI=1S/C20H20BrN3O4/c1-2-27-19(25)14-26-11-12-28-17-5-3-16(4-6-17)24-13-18(21)20(23-24)15-7-9-22-10-8-15/h3-10,13H,2,11-12,14H2,1H3
InChIKeyNEHPTQHSTXANGG-UHFFFAOYSA-N
XLogP3.66
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]acetate?
The IUPAC name of ethyl 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]acetate (CID 175001365) is ethyl 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]acetate is CCOC(=O)COCCOc1ccc(-n2cc(Br)c(-c3ccncc3)n2)cc1.
What is the InChIKey of ethyl 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]acetate?
The InChIKey is NEHPTQHSTXANGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-2-27-19(25)14-26-11-12-28-17-5-3-16(4-6-17)24-13-18(21)20(23-24)15-7-9-22-10-8-15/h3-10,13H,2,11-12,14H2,1H3.
What are the key properties of ethyl 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]acetate?
ethyl 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]acetate has a molecular weight of 446.30 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]acetate is sourced from PubChem (CID 175001365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).