2-[(4-bromo-1-methylpyrazol-3-yl)methoxy]-N-methylethanamine

C8H14BrN3O — CID 168982707

IUPAC2-[(4-bromo-1-methylpyrazol-3-yl)methoxy]-N-methylethanamine
SMILESCNCCOCc1nn(C)cc1Br
InChIInChI=1S/C8H14BrN3O/c1-10-3-4-13-6-8-7(9)5-12(2)11-8/h5,10H,3-4,6H2,1-2H3
InChIKeyNHMYMNMQGZPMOX-UHFFFAOYSA-N
MW248.12 g/mol
LogP0.92
Rot. Bonds5

About 2-[(4-bromo-1-methylpyrazol-3-yl)methoxy]-N-methylethanamine

2-[(4-bromo-1-methylpyrazol-3-yl)methoxy]-N-methylethanamine (PubChem CID 168982707) has the molecular formula C8H14BrN3O and a molecular weight of 248.12 g/mol. Its IUPAC name is 2-[(4-bromo-1-methylpyrazol-3-yl)methoxy]-N-methylethanamine.

Molecular Properties

Compound Name2-[(4-bromo-1-methylpyrazol-3-yl)methoxy]-N-methylethanamine
PubChem CID168982707
Molecular FormulaC8H14BrN3O
Molecular Weight248.12 g/mol
Exact Mass247.03
IUPAC Name2-[(4-bromo-1-methylpyrazol-3-yl)methoxy]-N-methylethanamine
SMILESCNCCOCc1nn(C)cc1Br
InChIInChI=1S/C8H14BrN3O/c1-10-3-4-13-6-8-7(9)5-12(2)11-8/h5,10H,3-4,6H2,1-2H3
InChIKeyNHMYMNMQGZPMOX-UHFFFAOYSA-N
XLogP0.92
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(4-bromo-1-methylpyrazol-3-yl)methoxy]-N-methylethanamine?
The IUPAC name of 2-[(4-bromo-1-methylpyrazol-3-yl)methoxy]-N-methylethanamine (CID 168982707) is 2-[(4-bromo-1-methylpyrazol-3-yl)methoxy]-N-methylethanamine.
What is the SMILES notation for 2-[(4-bromo-1-methylpyrazol-3-yl)methoxy]-N-methylethanamine?
The canonical SMILES for 2-[(4-bromo-1-methylpyrazol-3-yl)methoxy]-N-methylethanamine is CNCCOCc1nn(C)cc1Br.
What is the InChIKey of 2-[(4-bromo-1-methylpyrazol-3-yl)methoxy]-N-methylethanamine?
The InChIKey is NHMYMNMQGZPMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3O/c1-10-3-4-13-6-8-7(9)5-12(2)11-8/h5,10H,3-4,6H2,1-2H3.
What are the key properties of 2-[(4-bromo-1-methylpyrazol-3-yl)methoxy]-N-methylethanamine?
2-[(4-bromo-1-methylpyrazol-3-yl)methoxy]-N-methylethanamine has a molecular weight of 248.12 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-methylpyrazol-3-yl)methoxy]-N-methylethanamine is sourced from PubChem (CID 168982707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).