1-[(4-cyanophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C21H22N6 — CID 111851424

IUPAC1-[(4-cyanophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(C#N)cc1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C21H22N6/c1-23-21(24-14-18-9-7-17(13-22)8-10-18)25-15-19-5-2-3-6-20(19)16-27-12-4-11-26-27/h2-12H,14-16H2,1H3,(H2,23,24,25)
InChIKeyRJNYSFUCIUGOTF-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.67
Rot. Bonds6

About 1-[(4-cyanophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

1-[(4-cyanophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111851424) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111851424
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name1-[(4-cyanophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(C#N)cc1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C21H22N6/c1-23-21(24-14-18-9-7-17(13-22)8-10-18)25-15-19-5-2-3-6-20(19)16-27-12-4-11-26-27/h2-12H,14-16H2,1H3,(H2,23,24,25)
InChIKeyRJNYSFUCIUGOTF-UHFFFAOYSA-N
XLogP2.67
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[(4-cyanophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111521591
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111183196
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
2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851616
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111175141
2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850782
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111845991
N-butyl-4-[[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111850816
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111850914
2-methyl-1-propan-2-yl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111126243
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111250121

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111851424) is 1-[(4-cyanophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccc(C#N)cc1)NCc1ccccc1Cn1cccn1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is RJNYSFUCIUGOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c1-23-21(24-14-18-9-7-17(13-22)8-10-18)25-15-19-5-2-3-6-20(19)16-27-12-4-11-26-27/h2-12H,14-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-[(4-cyanophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 358.45 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111851424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).