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

C17H32BrN3 — CID 105002335

IUPAC1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine
SMILESCCCCCCC(Cc1c(Br)c(CC)nn1CC)NCC
InChIInChI=1S/C17H32BrN3/c1-5-9-10-11-12-14(19-7-3)13-16-17(18)15(6-2)20-21(16)8-4/h14,19H,5-13H2,1-4H3
InChIKeyLQNWIXJKWVUAFW-UHFFFAOYSA-N
MW358.37 g/mol
LogP4.72
Rot. Bonds11

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

1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine (PubChem CID 105002335) has the molecular formula C17H32BrN3 and a molecular weight of 358.37 g/mol. Its IUPAC name is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine
PubChem CID105002335
Molecular FormulaC17H32BrN3
Molecular Weight358.37 g/mol
Exact Mass357.18
IUPAC Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine
SMILESCCCCCCC(Cc1c(Br)c(CC)nn1CC)NCC
InChIInChI=1S/C17H32BrN3/c1-5-9-10-11-12-14(19-7-3)13-16-17(18)15(6-2)20-21(16)8-4/h14,19H,5-13H2,1-4H3
InChIKeyLQNWIXJKWVUAFW-UHFFFAOYSA-N
XLogP4.72
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 54.72
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-methyloctan-2-amine
CID 105002309
1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine
CID 105001333
1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine
CID 105162231
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine
CID 104998184
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyloctan-2-amine
CID 105000232
3-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 105002376
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2,2-dimethylcyclopropyl)-N-ethylethanamine
CID 107004668
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylhexan-2-amine
CID 79405447
4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-N-ethyl-1-N,1-N-dimethylbutane-1,3-diamine
CID 115346602
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxy-N-ethylbutan-2-amine
CID 105157642
[1-(4-bromo-1,3-diethylpyrazol-5-yl)-5-methoxyhexan-2-yl]hydrazine
CID 105318872
1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-3-methoxy-3-methylpentan-2-amine
CID 116757908

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine?
The IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine (CID 105002335) is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine.
What is the SMILES notation for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine?
The canonical SMILES for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine is CCCCCCC(Cc1c(Br)c(CC)nn1CC)NCC.
What is the InChIKey of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine?
The InChIKey is LQNWIXJKWVUAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32BrN3/c1-5-9-10-11-12-14(19-7-3)13-16-17(18)15(6-2)20-21(16)8-4/h14,19H,5-13H2,1-4H3.
What are the key properties of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine?
1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine has a molecular weight of 358.37 g/mol, XLogP of 4.72, 11 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-ethyloctan-2-amine is sourced from PubChem (CID 105002335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).