1-hexyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

C17H26IN5 — CID 111815931

IUPAC1-hexyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/Cc1cccc(-n2cccn2)c1.I
InChIInChI=1S/C17H25N5.HI/c1-2-3-4-5-10-19-17(18)20-14-15-8-6-9-16(13-15)22-12-7-11-21-22;/h6-9,11-13H,2-5,10,14H2,1H3,(H3,18,19,20);1H
InChIKeyITYTWTJHCIDXDK-UHFFFAOYSA-N
MW427.33 g/mol
LogP3.47
Rot. Bonds8

About 1-hexyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

1-hexyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111815931) has the molecular formula C17H26IN5 and a molecular weight of 427.33 g/mol. Its IUPAC name is 1-hexyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hexyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111815931
Molecular FormulaC17H26IN5
Molecular Weight427.33 g/mol
Exact Mass427.12
IUPAC Name1-hexyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/Cc1cccc(-n2cccn2)c1.I
InChIInChI=1S/C17H25N5.HI/c1-2-3-4-5-10-19-17(18)20-14-15-8-6-9-16(13-15)22-12-7-11-21-22;/h6-9,11-13H,2-5,10,14H2,1H3,(H3,18,19,20);1H
InChIKeyITYTWTJHCIDXDK-UHFFFAOYSA-N
XLogP3.47
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 53.47
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-propyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111815915
1-propyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063312
1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111052907
2-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111425032
2-methyl-1-pentyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111792083
1-octyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023328
2-[(3-cyanophenyl)methyl]-1-hexylguanidine
CID 111052214
1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111792176
1-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110916111
1-hexyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111079758
1-hexyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061382
1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111792177

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-hexyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 111815931) is 1-hexyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hexyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-hexyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is CCCCCCN/C(N)=N/Cc1cccc(-n2cccn2)c1.I.
What is the InChIKey of 1-hexyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ITYTWTJHCIDXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5.HI/c1-2-3-4-5-10-19-17(18)20-14-15-8-6-9-16(13-15)22-12-7-11-21-22;/h6-9,11-13H,2-5,10,14H2,1H3,(H3,18,19,20);1H.
What are the key properties of 1-hexyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
1-hexyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 427.33 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111815931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).