1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methyloctan-2-amine

C16H30BrN3 — CID 105002309

IUPAC1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methyloctan-2-amine
SMILESCCCCCCC(Cc1c(Br)c(CC)nn1CC)NC
InChIInChI=1S/C16H30BrN3/c1-5-8-9-10-11-13(18-4)12-15-16(17)14(6-2)19-20(15)7-3/h13,18H,5-12H2,1-4H3
InChIKeyALFWAIGKFKQLLD-UHFFFAOYSA-N
MW344.34 g/mol
LogP4.33
Rot. Bonds10

About 1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methyloctan-2-amine

1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methyloctan-2-amine (PubChem CID 105002309) has the molecular formula C16H30BrN3 and a molecular weight of 344.34 g/mol. Its IUPAC name is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methyloctan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methyloctan-2-amine
PubChem CID105002309
Molecular FormulaC16H30BrN3
Molecular Weight344.34 g/mol
Exact Mass343.16
IUPAC Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methyloctan-2-amine
SMILESCCCCCCC(Cc1c(Br)c(CC)nn1CC)NC
InChIInChI=1S/C16H30BrN3/c1-5-8-9-10-11-13(18-4)12-15-16(17)14(6-2)19-20(15)7-3/h13,18H,5-12H2,1-4H3
InChIKeyALFWAIGKFKQLLD-UHFFFAOYSA-N
XLogP4.33
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine
CID 105002335
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylhexan-2-amine
CID 79405447
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 103149167
1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine
CID 105001333
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine
CID 104998184
1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine
CID 105162231
[1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethoxyhexan-2-yl]hydrazine
CID 105271494
[1-(4-bromo-1,3-diethylpyrazol-5-yl)-5-methoxyhexan-2-yl]hydrazine
CID 105318872
1-(2-ethyl-5-methylpyrazol-3-yl)-N-methylundecan-2-amine
CID 105002717
1-(7-bicyclo[4.1.0]heptanyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methylethanamine
CID 105002348
[3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-dimethoxypropan-2-yl]hydrazine
CID 105246129
[1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-pyridin-4-ylpropan-2-yl]hydrazine
CID 105212505

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methyloctan-2-amine?
The IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methyloctan-2-amine (CID 105002309) is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methyloctan-2-amine.
What is the SMILES notation for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methyloctan-2-amine?
The canonical SMILES for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methyloctan-2-amine is CCCCCCC(Cc1c(Br)c(CC)nn1CC)NC.
What is the InChIKey of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methyloctan-2-amine?
The InChIKey is ALFWAIGKFKQLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30BrN3/c1-5-8-9-10-11-13(18-4)12-15-16(17)14(6-2)19-20(15)7-3/h13,18H,5-12H2,1-4H3.
What are the key properties of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methyloctan-2-amine?
1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methyloctan-2-amine has a molecular weight of 344.34 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methyloctan-2-amine is sourced from PubChem (CID 105002309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).