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

C13H24BrN3O2 — CID 105184243

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxy-N-methylbutan-1-amine
SMILESCCOCCCC(NC)c1c(Br)cnn1CCOC
InChIInChI=1S/C13H24BrN3O2/c1-4-19-8-5-6-12(15-2)13-11(14)10-16-17(13)7-9-18-3/h10,12,15H,4-9H2,1-3H3
InChIKeyZGFPKGUOVVNFHK-UHFFFAOYSA-N
MW334.26 g/mol
LogP2.37
Rot. Bonds10

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

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxy-N-methylbutan-1-amine (PubChem CID 105184243) has the molecular formula C13H24BrN3O2 and a molecular weight of 334.26 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxy-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxy-N-methylbutan-1-amine
PubChem CID105184243
Molecular FormulaC13H24BrN3O2
Molecular Weight334.26 g/mol
Exact Mass333.11
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxy-N-methylbutan-1-amine
SMILESCCOCCCC(NC)c1c(Br)cnn1CCOC
InChIInChI=1S/C13H24BrN3O2/c1-4-19-8-5-6-12(15-2)13-11(14)10-16-17(13)7-9-18-3/h10,12,15H,4-9H2,1-3H3
InChIKeyZGFPKGUOVVNFHK-UHFFFAOYSA-N
XLogP2.37
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 52.37
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

1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxy-N-methylbutan-1-amine
CID 114653359
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxybutan-1-ol
CID 105128583
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-methylsulfanylethanamine
CID 114649769
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptyl-N-methylethanamine
CID 105042914
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]butylhydrazine
CID 105202253
[1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxybutyl]hydrazine
CID 105225084
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(4-chlorophenyl)-N-methylethanamine
CID 114647359
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylpentan-1-amine
CID 105042954
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methylnonan-1-amine
CID 105054424
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-ol
CID 114635600
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-cyclopentyl-N-methylmethanamine
CID 114648229
[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-methylpentyl]hydrazine
CID 105207669

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxy-N-methylbutan-1-amine?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxy-N-methylbutan-1-amine (CID 105184243) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxy-N-methylbutan-1-amine.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxy-N-methylbutan-1-amine?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxy-N-methylbutan-1-amine is CCOCCCC(NC)c1c(Br)cnn1CCOC.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxy-N-methylbutan-1-amine?
The InChIKey is ZGFPKGUOVVNFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3O2/c1-4-19-8-5-6-12(15-2)13-11(14)10-16-17(13)7-9-18-3/h10,12,15H,4-9H2,1-3H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxy-N-methylbutan-1-amine?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxy-N-methylbutan-1-amine has a molecular weight of 334.26 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-ethoxy-N-methylbutan-1-amine is sourced from PubChem (CID 105184243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).