1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

C21H26N6 — CID 111199246

IUPAC1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCCCc1ccccc1
InChIInChI=1S/C21H26N6/c1-2-22-21(24-12-6-10-18-8-4-3-5-9-18)25-17-19-11-14-23-20(16-19)27-15-7-13-26-27/h3-5,7-9,11,13-16H,2,6,10,12,17H2,1H3,(H2,22,24,25)
InChIKeyCTIJSVZBBOUYGS-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.96
Rot. Bonds8

About 1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111199246) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111199246
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCCCc1ccccc1
InChIInChI=1S/C21H26N6/c1-2-22-21(24-12-6-10-18-8-4-3-5-9-18)25-17-19-11-14-23-20(16-19)27-15-7-13-26-27/h3-5,7-9,11,13-16H,2,6,10,12,17H2,1H3,(H2,22,24,25)
InChIKeyCTIJSVZBBOUYGS-UHFFFAOYSA-N
XLogP2.96
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-diethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110915022
1-ethyl-3-(4-phenylbutan-2-yl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111171586
1-(3-butoxypropyl)-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111239657
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111692115
1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111000332
1-ethyl-3-propan-2-yl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111123863
1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111792177
1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111948740
1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111792176
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111876464
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111372341
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111552012

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (CID 111199246) is 1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCCCc1ccccc1.
What is the InChIKey of 1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is CTIJSVZBBOUYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6/c1-2-22-21(24-12-6-10-18-8-4-3-5-9-18)25-17-19-11-14-23-20(16-19)27-15-7-13-26-27/h3-5,7-9,11,13-16H,2,6,10,12,17H2,1H3,(H2,22,24,25).
What are the key properties of 1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 362.48 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111199246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).