1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C21H23F3N6O — CID 111871173

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

1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111871173) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is 1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
• PubChem CID: 111871173
• Molecular Formula: C21H23F3N6O
• Molecular Weight: 432.45 g/mol
• Exact Mass: 432.19
• IUPAC Name: 1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
• SMILES: CCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCc1ccc(OCC(F)(F)F)cc1
• InChI: InChI=1S/C21H23F3N6O/c1-2-25-20(27-13-16-4-6-18(7-5-16)31-15-21(22,23)24)28-14-17-8-10-26-19(12-17)30-11-3-9-29-30/h3-12H,2,13-15H2,1H3,(H2,25,27,28)
• InChIKey: FGIQJMINNQUYCF-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.45
LogP ≤ 5	3.46
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-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?

The IUPAC name of 1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111871173) is 1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?

The canonical SMILES for 1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCc1ccc(OCC(F)(F)F)cc1.

What is the InChIKey of 1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?

The InChIKey is FGIQJMINNQUYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-2-25-20(27-13-16-4-6-18(7-5-16)31-15-21(22,23)24)28-14-17-8-10-26-19(12-17)30-11-3-9-29-30/h3-12H,2,13-15H2,1H3,(H2,25,27,28).

What are the key properties of 1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?

1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 432.45 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111871173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).