N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine

C13H20BrN5O — CID 106416472

IUPACN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCCc1nn(CC)c(CNCCc2nc(C)no2)c1Br
InChIInChI=1S/C13H20BrN5O/c1-4-10-13(14)11(19(5-2)17-10)8-15-7-6-12-16-9(3)18-20-12/h15H,4-8H2,1-3H3
InChIKeyKNRGYEGXQKLYQC-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.25
Rot. Bonds7

About N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine

N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 106416472) has the molecular formula C13H20BrN5O and a molecular weight of 342.24 g/mol. Its IUPAC name is N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID106416472
Molecular FormulaC13H20BrN5O
Molecular Weight342.24 g/mol
Exact Mass341.09
IUPAC NameN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCCc1nn(CC)c(CNCCc2nc(C)no2)c1Br
InChIInChI=1S/C13H20BrN5O/c1-4-10-13(14)11(19(5-2)17-10)8-15-7-6-12-16-9(3)18-20-12/h15H,4-8H2,1-3H3
InChIKeyKNRGYEGXQKLYQC-UHFFFAOYSA-N
XLogP2.25
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417289
N-[(5-bromofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103527173
2-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-en-1-amine
CID 106417246
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83142524
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine
CID 107233054
N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103717247
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethanol
CID 106416605
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
CID 66186937
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]thiohydroxylamine
CID 155439756
N-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103851591
N-[(4-fluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103648024
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 106416470

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (CID 106416472) is N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is CCc1nn(CC)c(CNCCc2nc(C)no2)c1Br.
What is the InChIKey of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is KNRGYEGXQKLYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN5O/c1-4-10-13(14)11(19(5-2)17-10)8-15-7-6-12-16-9(3)18-20-12/h15H,4-8H2,1-3H3.
What are the key properties of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine has a molecular weight of 342.24 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 106416472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).