3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylbutan-1-amine

C13H24BrN3O — CID 114667014

IUPAC3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylbutan-1-amine
SMILESCCNCCC(C)(C)c1c(Br)cnn1CCOC
InChIInChI=1S/C13H24BrN3O/c1-5-15-7-6-13(2,3)12-11(14)10-16-17(12)8-9-18-4/h10,15H,5-9H2,1-4H3
InChIKeyFUSZTXTXYDBXIP-UHFFFAOYSA-N
MW318.26 g/mol
LogP2.57
Rot. Bonds8

About 3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylbutan-1-amine

3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylbutan-1-amine (PubChem CID 114667014) has the molecular formula C13H24BrN3O and a molecular weight of 318.26 g/mol. Its IUPAC name is 3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylbutan-1-amine
PubChem CID114667014
Molecular FormulaC13H24BrN3O
Molecular Weight318.26 g/mol
Exact Mass317.11
IUPAC Name3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylbutan-1-amine
SMILESCCNCCC(C)(C)c1c(Br)cnn1CCOC
InChIInChI=1S/C13H24BrN3O/c1-5-15-7-6-13(2,3)12-11(14)10-16-17(12)8-9-18-4/h10,15H,5-9H2,1-4H3
InChIKeyFUSZTXTXYDBXIP-UHFFFAOYSA-N
XLogP2.57
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 52.57
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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Related Compounds

3-(4-bromo-1-ethylpyrazol-5-yl)-N,3-dimethylbutan-1-amine
CID 114666999
(E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylbut-3-en-1-amine
CID 114666209
2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(propylamino)butan-2-ol
CID 114665955
3-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-3-methylbutan-1-amine
CID 114667019
3-(4-bromo-1-ethylpyrazol-5-yl)-3-methylbutan-1-amine
CID 114666527
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-1-ol
CID 114635717
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,5-dimethylphenyl)ethanol
CID 114633798
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 105184211
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4-methylphenyl)ethanol
CID 114633334
2-(4-bromo-1-propylpyrazol-5-yl)-1-(ethylamino)propan-2-ol
CID 114666047
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropane-1,2-diol
CID 103449119
2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-fluoro-3-methylbutan-1-amine
CID 114667857

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylbutan-1-amine?
The IUPAC name of 3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylbutan-1-amine (CID 114667014) is 3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylbutan-1-amine.
What is the SMILES notation for 3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylbutan-1-amine?
The canonical SMILES for 3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylbutan-1-amine is CCNCCC(C)(C)c1c(Br)cnn1CCOC.
What is the InChIKey of 3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylbutan-1-amine?
The InChIKey is FUSZTXTXYDBXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3O/c1-5-15-7-6-13(2,3)12-11(14)10-16-17(12)8-9-18-4/h10,15H,5-9H2,1-4H3.
What are the key properties of 3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylbutan-1-amine?
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylbutan-1-amine has a molecular weight of 318.26 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylbutan-1-amine is sourced from PubChem (CID 114667014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).