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

C15H21N5 — CID 111850456

IUPAC1,1,2-trimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1Cn1cccn1)N(C)C
InChIInChI=1S/C15H21N5/c1-16-15(19(2)3)17-11-13-7-4-5-8-14(13)12-20-10-6-9-18-20/h4-10H,11-12H2,1-3H3,(H,16,17)
InChIKeyPZALNCUZKHEVBJ-UHFFFAOYSA-N
MW271.37 g/mol
LogP1.57
Rot. Bonds4

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

1,1,2-trimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111850456) has the molecular formula C15H21N5 and a molecular weight of 271.37 g/mol. Its IUPAC name is 1,1,2-trimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,1,2-trimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111850456
Molecular FormulaC15H21N5
Molecular Weight271.37 g/mol
Exact Mass271.18
IUPAC Name1,1,2-trimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1Cn1cccn1)N(C)C
InChIInChI=1S/C15H21N5/c1-16-15(19(2)3)17-11-13-7-4-5-8-14(13)12-20-10-6-9-18-20/h4-10H,11-12H2,1-3H3,(H,16,17)
InChIKeyPZALNCUZKHEVBJ-UHFFFAOYSA-N
XLogP1.57
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
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

1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851028
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851027
3-ethyl-1,1-dimethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851916
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111852167
2-methyl-1-propan-2-yl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111126243
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111175141
1-[2-(diethylamino)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851182
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851848
2-methyl-1-(3-methylbutyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110979205
1-[3-(diethylamino)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850547
2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851581
1-cyclopentyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110992460

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1,1,2-trimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111850456) is 1,1,2-trimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,1,2-trimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1,1,2-trimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccccc1Cn1cccn1)N(C)C.
What is the InChIKey of 1,1,2-trimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is PZALNCUZKHEVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5/c1-16-15(19(2)3)17-11-13-7-4-5-8-14(13)12-20-10-6-9-18-20/h4-10H,11-12H2,1-3H3,(H,16,17).
What are the key properties of 1,1,2-trimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1,1,2-trimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 271.37 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111850456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).