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

C19H20BrN3O5S — CID 135147215

IUPAC2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCOc1ccc(-n2cc(Br)c(-c3ccncc3)n2)cc1
InChIInChI=1S/C19H20BrN3O5S/c1-29(24,25)28-13-11-26-10-12-27-17-4-2-16(3-5-17)23-14-18(20)19(22-23)15-6-8-21-9-7-15/h2-9,14H,10-13H2,1H3
InChIKeyFOPUNADJAJTUCW-UHFFFAOYSA-N
MW482.36 g/mol
LogP3.07
Rot. Bonds10

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

2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]ethyl methanesulfonate (PubChem CID 135147215) has the molecular formula C19H20BrN3O5S and a molecular weight of 482.36 g/mol. Its IUPAC name is 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]ethyl methanesulfonate
PubChem CID135147215
Molecular FormulaC19H20BrN3O5S
Molecular Weight482.36 g/mol
Exact Mass481.03
IUPAC Name2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCOc1ccc(-n2cc(Br)c(-c3ccncc3)n2)cc1
InChIInChI=1S/C19H20BrN3O5S/c1-29(24,25)28-13-11-26-10-12-27-17-4-2-16(3-5-17)23-14-18(20)19(22-23)15-6-8-21-9-7-15/h2-9,14H,10-13H2,1H3
InChIKeyFOPUNADJAJTUCW-UHFFFAOYSA-N
XLogP3.07
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]ethyl methanesulfonate (CID 135147215) is 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOCCOc1ccc(-n2cc(Br)c(-c3ccncc3)n2)cc1.
What is the InChIKey of 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]ethyl methanesulfonate?
The InChIKey is FOPUNADJAJTUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O5S/c1-29(24,25)28-13-11-26-10-12-27-17-4-2-16(3-5-17)23-14-18(20)19(22-23)15-6-8-21-9-7-15/h2-9,14H,10-13H2,1H3.
What are the key properties of 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]ethyl methanesulfonate?
2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]ethyl methanesulfonate has a molecular weight of 482.36 g/mol, XLogP of 3.07, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenoxy]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 135147215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).