1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine

C17H32BrN3 — CID 104998184

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine
SMILESCCCCCCC(Cc1c(Br)c(C)nn1CC)NCCC
InChIInChI=1S/C17H32BrN3/c1-5-8-9-10-11-15(19-12-6-2)13-16-17(18)14(4)20-21(16)7-3/h15,19H,5-13H2,1-4H3
InChIKeyCQTZLKKMQNZHFV-UHFFFAOYSA-N
MW358.37 g/mol
LogP4.86
Rot. Bonds11

About 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine (PubChem CID 104998184) has the molecular formula C17H32BrN3 and a molecular weight of 358.37 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine
PubChem CID104998184
Molecular FormulaC17H32BrN3
Molecular Weight358.37 g/mol
Exact Mass357.18
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine
SMILESCCCCCCC(Cc1c(Br)c(C)nn1CC)NCCC
InChIInChI=1S/C17H32BrN3/c1-5-8-9-10-11-15(19-12-6-2)13-16-17(18)14(4)20-21(16)7-3/h15,19H,5-13H2,1-4H3
InChIKeyCQTZLKKMQNZHFV-UHFFFAOYSA-N
XLogP4.86
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 ≤ 54.86
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-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonyl-N-propylpropan-2-amine
CID 115649886
1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine
CID 105002335
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyloctan-2-amine
CID 105000232
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-propylnonan-2-amine
CID 104996645
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-1,3-diethylpyrazol-5-yl)-N-methyloctan-2-amine
CID 105002309
N-propyl-1-(1,3,5-trimethylpyrazol-4-yl)nonan-2-amine
CID 105124668
N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-methyl-1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 105159702
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-amine
CID 104998240
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
CID 113287461
[1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-yl]hydrazine
CID 105206281
N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine
CID 104998119

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine (CID 104998184) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine is CCCCCCC(Cc1c(Br)c(C)nn1CC)NCCC.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine?
The InChIKey is CQTZLKKMQNZHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32BrN3/c1-5-8-9-10-11-15(19-12-6-2)13-16-17(18)14(4)20-21(16)7-3/h15,19H,5-13H2,1-4H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine has a molecular weight of 358.37 g/mol, XLogP of 4.86, 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-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine is sourced from PubChem (CID 104998184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).