1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine

C15H29N5 — CID 111161055

IUPAC1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCCCCCN/C(=N/CCCn1cccn1)NCC
InChIInChI=1S/C15H29N5/c1-3-5-6-7-10-17-15(16-4-2)18-11-8-13-20-14-9-12-19-20/h9,12,14H,3-8,10-11,13H2,1-2H3,(H2,16,17,18)
InChIKeyXWCALYSAHZWVKZ-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.41
Rot. Bonds10

About 1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine

1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111161055) has the molecular formula C15H29N5 and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111161055
Molecular FormulaC15H29N5
Molecular Weight279.43 g/mol
Exact Mass279.24
IUPAC Name1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCCCCCN/C(=N/CCCn1cccn1)NCC
InChIInChI=1S/C15H29N5/c1-3-5-6-7-10-17-15(16-4-2)18-11-8-13-20-14-9-12-19-20/h9,12,14H,3-8,10-11,13H2,1-2H3,(H2,16,17,18)
InChIKeyXWCALYSAHZWVKZ-UHFFFAOYSA-N
XLogP2.41
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxybutyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905649
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111694041
1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111200019
1-(3-anilinopropyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111904869
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905212
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111401381
1-ethyl-3-(2-piperidin-1-ylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111415997
1-ethyl-3-pent-3-enyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111587648
1-(3-cyclopentyloxypropyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904842
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905541
1-ethyl-3-(3-methylbutan-2-yl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111002951
1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111288832

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine (CID 111161055) is 1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine is CCCCCCN/C(=N/CCCn1cccn1)NCC.
What is the InChIKey of 1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is XWCALYSAHZWVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5/c1-3-5-6-7-10-17-15(16-4-2)18-11-8-13-20-14-9-12-19-20/h9,12,14H,3-8,10-11,13H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine?
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 279.43 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111161055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).