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

C19H18BrN3O3 — CID 135146947

IUPAC3-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]propanal
SMILESO=CCCOCCOc1ccc(-n2cc(Br)c(-c3ccncc3)n2)cc1
InChIInChI=1S/C19H18BrN3O3/c20-18-14-23(22-19(18)15-6-8-21-9-7-15)16-2-4-17(5-3-16)26-13-12-25-11-1-10-24/h2-10,14H,1,11-13H2
InChIKeyWVEUMDWHJSJQEZ-UHFFFAOYSA-N
MW416.28 g/mol
LogP3.68
Rot. Bonds9

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

3-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]propanal (PubChem CID 135146947) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is 3-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]propanal.

Molecular Properties

Compound Name3-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]propanal
PubChem CID135146947
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Name3-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]propanal
SMILESO=CCCOCCOc1ccc(-n2cc(Br)c(-c3ccncc3)n2)cc1
InChIInChI=1S/C19H18BrN3O3/c20-18-14-23(22-19(18)15-6-8-21-9-7-15)16-2-4-17(5-3-16)26-13-12-25-11-1-10-24/h2-10,14H,1,11-13H2
InChIKeyWVEUMDWHJSJQEZ-UHFFFAOYSA-N
XLogP3.68
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]propanal?
The IUPAC name of 3-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]propanal (CID 135146947) is 3-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]propanal.
What is the SMILES notation for 3-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]propanal?
The canonical SMILES for 3-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]propanal is O=CCCOCCOc1ccc(-n2cc(Br)c(-c3ccncc3)n2)cc1.
What is the InChIKey of 3-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]propanal?
The InChIKey is WVEUMDWHJSJQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c20-18-14-23(22-19(18)15-6-8-21-9-7-15)16-2-4-17(5-3-16)26-13-12-25-11-1-10-24/h2-10,14H,1,11-13H2.
What are the key properties of 3-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]propanal?
3-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]propanal has a molecular weight of 416.28 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]propanal is sourced from PubChem (CID 135146947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).