N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyrazol-1-ylethanamine

C12H19N5O — CID 56781260

IUPACN-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyrazol-1-ylethanamine
SMILESCCCCc1nc(CNCCn2cccn2)no1
InChIInChI=1S/C12H19N5O/c1-2-3-5-12-15-11(16-18-12)10-13-7-9-17-8-4-6-14-17/h4,6,8,13H,2-3,5,7,9-10H2,1H3
InChIKeyVWBZEIJANHMHLU-UHFFFAOYSA-N
MW249.32 g/mol
LogP1.40
Rot. Bonds8

About N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyrazol-1-ylethanamine

N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyrazol-1-ylethanamine (PubChem CID 56781260) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyrazol-1-ylethanamine.

Molecular Properties

Compound NameN-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyrazol-1-ylethanamine
PubChem CID56781260
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC NameN-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyrazol-1-ylethanamine
SMILESCCCCc1nc(CNCCn2cccn2)no1
InChIInChI=1S/C12H19N5O/c1-2-3-5-12-15-11(16-18-12)10-13-7-9-17-8-4-6-14-17/h4,6,8,13H,2-3,5,7,9-10H2,1H3
InChIKeyVWBZEIJANHMHLU-UHFFFAOYSA-N
XLogP1.40
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 51.40
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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Frequently Asked Questions

What is the IUPAC name of N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyrazol-1-ylethanamine?
The IUPAC name of N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyrazol-1-ylethanamine (CID 56781260) is N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyrazol-1-ylethanamine.
What is the SMILES notation for N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyrazol-1-ylethanamine?
The canonical SMILES for N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyrazol-1-ylethanamine is CCCCc1nc(CNCCn2cccn2)no1.
What is the InChIKey of N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyrazol-1-ylethanamine?
The InChIKey is VWBZEIJANHMHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-2-3-5-12-15-11(16-18-12)10-13-7-9-17-8-4-6-14-17/h4,6,8,13H,2-3,5,7,9-10H2,1H3.
What are the key properties of N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyrazol-1-ylethanamine?
N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyrazol-1-ylethanamine has a molecular weight of 249.32 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyrazol-1-ylethanamine is sourced from PubChem (CID 56781260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).