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

C20H23N5 — CID 110955028

IUPAC1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1)NCc1cccc(Cn2cccn2)c1
InChIInChI=1S/C20H23N5/c1-21-20(22-14-17-7-3-2-4-8-17)23-15-18-9-5-10-19(13-18)16-25-12-6-11-24-25/h2-13H,14-16H2,1H3,(H2,21,22,23)
InChIKeySTQXJULOOOVDLL-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.80
Rot. Bonds6

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

1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 110955028) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID110955028
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1)NCc1cccc(Cn2cccn2)c1
InChIInChI=1S/C20H23N5/c1-21-20(22-14-17-7-3-2-4-8-17)23-15-18-9-5-10-19(13-18)16-25-12-6-11-24-25/h2-13H,14-16H2,1H3,(H2,21,22,23)
InChIKeySTQXJULOOOVDLL-UHFFFAOYSA-N
XLogP2.80
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111150795
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111411733
2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111345589
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111690932
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111362598
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111375235
2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850782
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111340366
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111694107
2-methyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350775
2-methyl-1-(oxolan-2-ylmethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111138215

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 110955028) is 1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccccc1)NCc1cccc(Cn2cccn2)c1.
What is the InChIKey of 1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is STQXJULOOOVDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5/c1-21-20(22-14-17-7-3-2-4-8-17)23-15-18-9-5-10-19(13-18)16-25-12-6-11-24-25/h2-13H,14-16H2,1H3,(H2,21,22,23).
What are the key properties of 1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 333.44 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110955028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).