4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-(bromomethyl)-5-methylmorpholine

C13H21Br2N3O — CID 81209910

IUPAC4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-(bromomethyl)-5-methylmorpholine
SMILESCCc1nn(C)c(CN2CC(CBr)OCC2C)c1Br
InChIInChI=1S/C13H21Br2N3O/c1-4-11-13(15)12(17(3)16-11)7-18-6-10(5-14)19-8-9(18)2/h9-10H,4-8H2,1-3H3
InChIKeyJWXXMAPVIXEYIG-UHFFFAOYSA-N
MW395.14 g/mol
LogP2.73
Rot. Bonds4

About 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-(bromomethyl)-5-methylmorpholine

4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-(bromomethyl)-5-methylmorpholine (PubChem CID 81209910) has the molecular formula C13H21Br2N3O and a molecular weight of 395.14 g/mol. Its IUPAC name is 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-(bromomethyl)-5-methylmorpholine.

Molecular Properties

Compound Name4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-(bromomethyl)-5-methylmorpholine
PubChem CID81209910
Molecular FormulaC13H21Br2N3O
Molecular Weight395.14 g/mol
Exact Mass393.01
IUPAC Name4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-(bromomethyl)-5-methylmorpholine
SMILESCCc1nn(C)c(CN2CC(CBr)OCC2C)c1Br
InChIInChI=1S/C13H21Br2N3O/c1-4-11-13(15)12(17(3)16-11)7-18-6-10(5-14)19-8-9(18)2/h9-10H,4-8H2,1-3H3
InChIKeyJWXXMAPVIXEYIG-UHFFFAOYSA-N
XLogP2.73
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.14
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-(bromomethyl)-5-methylmorpholine?
The IUPAC name of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-(bromomethyl)-5-methylmorpholine (CID 81209910) is 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-(bromomethyl)-5-methylmorpholine.
What is the SMILES notation for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-(bromomethyl)-5-methylmorpholine?
The canonical SMILES for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-(bromomethyl)-5-methylmorpholine is CCc1nn(C)c(CN2CC(CBr)OCC2C)c1Br.
What is the InChIKey of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-(bromomethyl)-5-methylmorpholine?
The InChIKey is JWXXMAPVIXEYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Br2N3O/c1-4-11-13(15)12(17(3)16-11)7-18-6-10(5-14)19-8-9(18)2/h9-10H,4-8H2,1-3H3.
What are the key properties of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-(bromomethyl)-5-methylmorpholine?
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-(bromomethyl)-5-methylmorpholine has a molecular weight of 395.14 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-(bromomethyl)-5-methylmorpholine is sourced from PubChem (CID 81209910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).