2-(bromomethyl)-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-methylmorpholine

C13H21BrClN3O — CID 102936921

IUPAC2-(bromomethyl)-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-methylmorpholine
SMILESCCc1nn(C)c(CN2CC(C)OC(CBr)C2)c1Cl
InChIInChI=1S/C13H21BrClN3O/c1-4-11-13(15)12(17(3)16-11)8-18-6-9(2)19-10(5-14)7-18/h9-10H,4-8H2,1-3H3
InChIKeyVGUGASVGOYGICJ-UHFFFAOYSA-N
MW350.69 g/mol
LogP2.62
Rot. Bonds4

About 2-(bromomethyl)-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-methylmorpholine

2-(bromomethyl)-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-methylmorpholine (PubChem CID 102936921) has the molecular formula C13H21BrClN3O and a molecular weight of 350.69 g/mol. Its IUPAC name is 2-(bromomethyl)-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-methylmorpholine.

Molecular Properties

Compound Name2-(bromomethyl)-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-methylmorpholine
PubChem CID102936921
Molecular FormulaC13H21BrClN3O
Molecular Weight350.69 g/mol
Exact Mass349.06
IUPAC Name2-(bromomethyl)-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-methylmorpholine
SMILESCCc1nn(C)c(CN2CC(C)OC(CBr)C2)c1Cl
InChIInChI=1S/C13H21BrClN3O/c1-4-11-13(15)12(17(3)16-11)8-18-6-9(2)19-10(5-14)7-18/h9-10H,4-8H2,1-3H3
InChIKeyVGUGASVGOYGICJ-UHFFFAOYSA-N
XLogP2.62
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.69
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-methylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-methylmorpholine?
The IUPAC name of 2-(bromomethyl)-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-methylmorpholine (CID 102936921) is 2-(bromomethyl)-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-methylmorpholine.
What is the SMILES notation for 2-(bromomethyl)-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-methylmorpholine?
The canonical SMILES for 2-(bromomethyl)-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-methylmorpholine is CCc1nn(C)c(CN2CC(C)OC(CBr)C2)c1Cl.
What is the InChIKey of 2-(bromomethyl)-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-methylmorpholine?
The InChIKey is VGUGASVGOYGICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrClN3O/c1-4-11-13(15)12(17(3)16-11)8-18-6-9(2)19-10(5-14)7-18/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-(bromomethyl)-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-methylmorpholine?
2-(bromomethyl)-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-methylmorpholine has a molecular weight of 350.69 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-methylmorpholine is sourced from PubChem (CID 102936921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).