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

C12H20BrN3O — CID 114666209

IUPAC(E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylbut-3-en-1-amine
SMILESCCNCC/C=C/c1c(Br)cnn1CCOC
InChIInChI=1S/C12H20BrN3O/c1-3-14-7-5-4-6-12-11(13)10-15-16(12)8-9-17-2/h4,6,10,14H,3,5,7-9H2,1-2H3/b6-4+
InChIKeyYEFSWBRYYVSEQL-GQCTYLIASA-N
MW302.22 g/mol
LogP2.30
Rot. Bonds8

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

(E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylbut-3-en-1-amine (PubChem CID 114666209) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is (E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylbut-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylbut-3-en-1-amine
PubChem CID114666209
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name(E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylbut-3-en-1-amine
SMILESCCNCC/C=C/c1c(Br)cnn1CCOC
InChIInChI=1S/C12H20BrN3O/c1-3-14-7-5-4-6-12-11(13)10-15-16(12)8-9-17-2/h4,6,10,14H,3,5,7-9H2,1-2H3/b6-4+
InChIKeyYEFSWBRYYVSEQL-GQCTYLIASA-N
XLogP2.30
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.30
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

(E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)but-3-en-1-amine
CID 114666292
(E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-(2-methylpropyl)but-3-en-1-amine
CID 114666268
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylbutan-1-amine
CID 114667014
(Z)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)pent-3-en-1-amine
CID 114666344
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone
CID 114668870
(E)-4-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]but-3-en-1-amine
CID 114666174
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N,2-diethylbutan-1-amine
CID 105042924
2-(4-bromo-1-propylpyrazol-5-yl)-N-(2-methoxyethyl)ethanamine
CID 114662830
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]-N-ethyl-2,3-dimethylbutan-1-amine
CID 105043131
4-chloro-1-(2-methoxyethyl)pyrazole-5-carbaldehyde
CID 114640195
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-ol
CID 114635600

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylbut-3-en-1-amine?
The IUPAC name of (E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylbut-3-en-1-amine (CID 114666209) is (E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylbut-3-en-1-amine.
What is the SMILES notation for (E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylbut-3-en-1-amine?
The canonical SMILES for (E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylbut-3-en-1-amine is CCNCC/C=C/c1c(Br)cnn1CCOC.
What is the InChIKey of (E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylbut-3-en-1-amine?
The InChIKey is YEFSWBRYYVSEQL-GQCTYLIASA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-3-14-7-5-4-6-12-11(13)10-15-16(12)8-9-17-2/h4,6,10,14H,3,5,7-9H2,1-2H3/b6-4+.
What are the key properties of (E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylbut-3-en-1-amine?
(E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylbut-3-en-1-amine has a molecular weight of 302.22 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylbut-3-en-1-amine is sourced from PubChem (CID 114666209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).