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

C21H25N5 — CID 111792177

IUPAC1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(-n2cccn2)c1)NCCc1ccccc1
InChIInChI=1S/C21H25N5/c1-2-22-21(23-14-12-18-8-4-3-5-9-18)24-17-19-10-6-11-20(16-19)26-15-7-13-25-26/h3-11,13,15-16H,2,12,14,17H2,1H3,(H2,22,23,24)
InChIKeyJNMMCVOCYIERIX-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.17
Rot. Bonds7

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

1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine (PubChem CID 111792177) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine
PubChem CID111792177
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(-n2cccn2)c1)NCCc1ccccc1
InChIInChI=1S/C21H25N5/c1-2-22-21(23-14-12-18-8-4-3-5-9-18)24-17-19-10-6-11-20(16-19)26-15-7-13-25-26/h3-11,13,15-16H,2,12,14,17H2,1H3,(H2,22,23,24)
InChIKeyJNMMCVOCYIERIX-UHFFFAOYSA-N
XLogP3.17
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.17
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

1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111792176
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111864458
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111864457
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111230098
1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111199246
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863685
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863868
2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111863846
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111795262
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864156
1-ethyl-3-(2-phenylethyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111134041
1-cyclopentyl-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111790963

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine (CID 111792177) is 1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(-n2cccn2)c1)NCCc1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine?
The InChIKey is JNMMCVOCYIERIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-2-22-21(23-14-12-18-8-4-3-5-9-18)24-17-19-10-6-11-20(16-19)26-15-7-13-25-26/h3-11,13,15-16H,2,12,14,17H2,1H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine?
1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine has a molecular weight of 347.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111792177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).