1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C17H25N5 — CID 111150795

IUPAC1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCCCN/C(=N\C)NCc1cccc(Cn2cccn2)c1
InChIInChI=1S/C17H25N5/c1-3-4-9-19-17(18-2)20-13-15-7-5-8-16(12-15)14-22-11-6-10-21-22/h5-8,10-12H,3-4,9,13-14H2,1-2H3,(H2,18,19,20)
InChIKeyRCHXYRZBDIYASO-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.40
Rot. Bonds7

About 1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111150795) has the molecular formula C17H25N5 and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111150795
Molecular FormulaC17H25N5
Molecular Weight299.42 g/mol
Exact Mass299.21
IUPAC Name1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCCCN/C(=N\C)NCc1cccc(Cn2cccn2)c1
InChIInChI=1S/C17H25N5/c1-3-4-9-19-17(18-2)20-13-15-7-5-8-16(12-15)14-22-11-6-10-21-22/h5-8,10-12H,3-4,9,13-14H2,1-2H3,(H2,18,19,20)
InChIKeyRCHXYRZBDIYASO-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
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

2-methyl-1-(3-phenylpropyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111198964
1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110955028
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111694107
2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111345589
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111362598
2-methyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350775
2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111901025
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904295
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111411733
2-methyl-1-pentyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111792083
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111340366
2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111225738

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111150795) is 1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is CCCCN/C(=N\C)NCc1cccc(Cn2cccn2)c1.
What is the InChIKey of 1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is RCHXYRZBDIYASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5/c1-3-4-9-19-17(18-2)20-13-15-7-5-8-16(12-15)14-22-11-6-10-21-22/h5-8,10-12H,3-4,9,13-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 299.42 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111150795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).