1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

C21H22N6 — CID 111864294

IUPAC1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(-n2cccn2)cc1)NCc1cccc(C#N)c1
InChIInChI=1S/C21H22N6/c1-23-21(25-16-19-5-2-4-18(14-19)15-22)24-12-10-17-6-8-20(9-7-17)27-13-3-11-26-27/h2-9,11,13-14H,10,12,16H2,1H3,(H2,23,24,25)
InChIKeyGISRTRBCEUVWSR-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.65
Rot. Bonds6

About 1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 111864294) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID111864294
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(-n2cccn2)cc1)NCc1cccc(C#N)c1
InChIInChI=1S/C21H22N6/c1-23-21(25-16-19-5-2-4-18(14-19)15-22)24-12-10-17-6-8-20(9-7-17)27-13-3-11-26-27/h2-9,11,13-14H,10,12,16H2,1H3,(H2,23,24,25)
InChIKeyGISRTRBCEUVWSR-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
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'}

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Related Compounds

2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
N-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111863558
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111357901
3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111863945
2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111999293
1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864107
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111395578
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111843330
2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999292
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111169302
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863789
N-ethyl-2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111863338

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 111864294) is 1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(-n2cccn2)cc1)NCc1cccc(C#N)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is GISRTRBCEUVWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c1-23-21(25-16-19-5-2-4-18(14-19)15-22)24-12-10-17-6-8-20(9-7-17)27-13-3-11-26-27/h2-9,11,13-14H,10,12,16H2,1H3,(H2,23,24,25).
What are the key properties of 1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 358.45 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 111864294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).