2-methyl-1-pentyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine

C17H25N5 — CID 111792083

IUPAC2-methyl-1-pentyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
SMILESCCCCCN/C(=N\C)NCc1cccc(-n2cccn2)c1
InChIInChI=1S/C17H25N5/c1-3-4-5-10-19-17(18-2)20-14-15-8-6-9-16(13-15)22-12-7-11-21-22/h6-9,11-13H,3-5,10,14H2,1-2H3,(H2,18,19,20)
InChIKeyCETBEEKAJRWVSY-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.73
Rot. Bonds7

About 2-methyl-1-pentyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine

2-methyl-1-pentyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine (PubChem CID 111792083) has the molecular formula C17H25N5 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-methyl-1-pentyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-pentyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
PubChem CID111792083
Molecular FormulaC17H25N5
Molecular Weight299.42 g/mol
Exact Mass299.21
IUPAC Name2-methyl-1-pentyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
SMILESCCCCCN/C(=N\C)NCc1cccc(-n2cccn2)c1
InChIInChI=1S/C17H25N5/c1-3-4-5-10-19-17(18-2)20-14-15-8-6-9-16(13-15)22-12-7-11-21-22/h6-9,11-13H,3-5,10,14H2,1-2H3,(H2,18,19,20)
InChIKeyCETBEEKAJRWVSY-UHFFFAOYSA-N
XLogP2.73
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.73
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-butyl-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111149619
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111792129
2-methyl-1-(2-phenoxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111791291
1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111150795
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111797049
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111793715
2-methyl-1-(4-methylcyclohexyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111794745
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111793880
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111793714
1-hexyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111815931
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111357901
2-methyl-1-[(3-pyrazol-1-ylphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111791486

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pentyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-pentyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine (CID 111792083) is 2-methyl-1-pentyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-pentyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-pentyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine is CCCCCN/C(=N\C)NCc1cccc(-n2cccn2)c1.
What is the InChIKey of 2-methyl-1-pentyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine?
The InChIKey is CETBEEKAJRWVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5/c1-3-4-5-10-19-17(18-2)20-14-15-8-6-9-16(13-15)22-12-7-11-21-22/h6-9,11-13H,3-5,10,14H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-pentyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine?
2-methyl-1-pentyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine has a molecular weight of 299.42 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pentyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111792083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).