1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

C20H23F3N6S — CID 111689904

About 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111689904) has the molecular formula C20H23F3N6S and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
• PubChem CID: 111689904
• Molecular Formula: C20H23F3N6S
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.17
• IUPAC Name: 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
• SMILES: CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCc1ccc(-n2cccn2)cc1
• InChI: InChI=1S/C20H23F3N6S/c1-2-24-19(26-12-9-18-28-17(14-30-18)20(21,22)23)25-11-8-15-4-6-16(7-5-15)29-13-3-10-27-29/h3-7,10,13-14H,2,8-9,11-12H2,1H3,(H2,24,25,26)
• InChIKey: RSVOQEWUELSLRV-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?

The IUPAC name of 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111689904) is 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?

The canonical SMILES for 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCc1ccc(-n2cccn2)cc1.

What is the InChIKey of 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?

The InChIKey is RSVOQEWUELSLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6S/c1-2-24-19(26-12-9-18-28-17(14-30-18)20(21,22)23)25-11-8-15-4-6-16(7-5-15)29-13-3-10-27-29/h3-7,10,13-14H,2,8-9,11-12H2,1H3,(H2,24,25,26).

What are the key properties of 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?

1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 436.51 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111689904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).