1-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

C24H26N6O — CID 111863804

IUPAC1-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cc(-c2ccccc2)on1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C24H26N6O/c1-2-25-24(27-18-21-17-23(31-29-21)20-7-4-3-5-8-20)26-15-13-19-9-11-22(12-10-19)30-16-6-14-28-30/h3-12,14,16-17H,2,13,15,18H2,1H3,(H2,25,26,27)
InChIKeyKLJNPDXJKUGGSR-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.83
Rot. Bonds8

About 1-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

1-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 111863804) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID111863804
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name1-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cc(-c2ccccc2)on1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C24H26N6O/c1-2-25-24(27-18-21-17-23(31-29-21)20-7-4-3-5-8-20)26-15-13-19-9-11-22(12-10-19)30-16-6-14-28-30/h3-12,14,16-17H,2,13,15,18H2,1H3,(H2,25,26,27)
InChIKeyKLJNPDXJKUGGSR-UHFFFAOYSA-N
XLogP3.83
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111230098
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111396219
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863868
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864156
1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111792177
1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111792176
2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111863846
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864492
1-ethyl-2-(2-hydroxyethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111998868
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863992
2-benzyl-1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 110953152
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864496

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 111863804) is 1-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is CCN/C(=N\Cc1cc(-c2ccccc2)on1)NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is KLJNPDXJKUGGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-2-25-24(27-18-21-17-23(31-29-21)20-7-4-3-5-8-20)26-15-13-19-9-11-22(12-10-19)30-16-6-14-28-30/h3-12,14,16-17H,2,13,15,18H2,1H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
1-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 414.51 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 111863804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).