(E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)but-3-en-1-amine

C13H22BrN3O2 — CID 114666292

IUPAC(E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)but-3-en-1-amine
SMILESCOCCNCC/C=C/c1c(Br)cnn1CCOC
InChIInChI=1S/C13H22BrN3O2/c1-18-9-7-15-6-4-3-5-13-12(14)11-16-17(13)8-10-19-2/h3,5,11,15H,4,6-10H2,1-2H3/b5-3+
InChIKeyHOJZLHQHPIFOJN-HWKANZROSA-N
MW332.24 g/mol
LogP1.93
Rot. Bonds10

About (E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)but-3-en-1-amine

(E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)but-3-en-1-amine (PubChem CID 114666292) has the molecular formula C13H22BrN3O2 and a molecular weight of 332.24 g/mol. Its IUPAC name is (E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)but-3-en-1-amine
PubChem CID114666292
Molecular FormulaC13H22BrN3O2
Molecular Weight332.24 g/mol
Exact Mass331.09
IUPAC Name(E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)but-3-en-1-amine
SMILESCOCCNCC/C=C/c1c(Br)cnn1CCOC
InChIInChI=1S/C13H22BrN3O2/c1-18-9-7-15-6-4-3-5-13-12(14)11-16-17(13)8-10-19-2/h3,5,11,15H,4,6-10H2,1-2H3/b5-3+
InChIKeyHOJZLHQHPIFOJN-HWKANZROSA-N
XLogP1.93
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylbut-3-en-1-amine
CID 114666209
(Z)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)pent-3-en-1-amine
CID 114666344
2-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)ethanamine
CID 114662838
2-(4-bromo-1-propylpyrazol-5-yl)-N-(2-methoxyethyl)ethanamine
CID 114662830
N-(2-methoxyethyl)-4-(2-methylpyrazol-3-yl)but-3-en-1-amine
CID 79597918
(E)-4-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]but-3-en-1-amine
CID 114666174
N-(2-methoxyethyl)-5-(2-propyl-1,2,4-triazol-3-yl)pent-3-en-1-amine
CID 79598149
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone
CID 114668870
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylbutan-1-amine
CID 114667014
4-chloro-1-(2-methoxyethyl)pyrazole-5-carbaldehyde
CID 114640195
4-(3,5-dimethylphenyl)-N-(2-methoxyethyl)but-3-en-1-amine
CID 79597907
N-(2-methoxyethyl)-5-(1-methylimidazol-2-yl)pent-3-en-1-amine
CID 79762322

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)but-3-en-1-amine?
The IUPAC name of (E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)but-3-en-1-amine (CID 114666292) is (E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)but-3-en-1-amine.
What is the SMILES notation for (E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)but-3-en-1-amine?
The canonical SMILES for (E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)but-3-en-1-amine is COCCNCC/C=C/c1c(Br)cnn1CCOC.
What is the InChIKey of (E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)but-3-en-1-amine?
The InChIKey is HOJZLHQHPIFOJN-HWKANZROSA-N. The full InChI is InChI=1S/C13H22BrN3O2/c1-18-9-7-15-6-4-3-5-13-12(14)11-16-17(13)8-10-19-2/h3,5,11,15H,4,6-10H2,1-2H3/b5-3+.
What are the key properties of (E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)but-3-en-1-amine?
(E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)but-3-en-1-amine has a molecular weight of 332.24 g/mol, XLogP of 1.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)but-3-en-1-amine is sourced from PubChem (CID 114666292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).