1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine

C23H26FN7 — CID 111230969

About 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine (PubChem CID 111230969) has the molecular formula C23H26FN7 and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
• PubChem CID: 111230969
• Molecular Formula: C23H26FN7
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.22
• IUPAC Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc(F)cc1)NCCCc1nn(-c2ccccc2)c(N)c1C#N
• InChI: InChI=1S/C23H26FN7/c1-2-27-23(29-16-17-10-12-18(24)13-11-17)28-14-6-9-21-20(15-25)22(26)31(30-21)19-7-4-3-5-8-19/h3-5,7-8,10-13H,2,6,9,14,16,26H2,1H3,(H2,27,28,29)
• InChIKey: FATXJBOWIHVPBL-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 104.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine?

The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine (CID 111230969) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine.

What is the SMILES notation for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine?

The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(F)cc1)NCCCc1nn(-c2ccccc2)c(N)c1C#N.

What is the InChIKey of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine?

The InChIKey is FATXJBOWIHVPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7/c1-2-27-23(29-16-17-10-12-18(24)13-11-17)28-14-6-9-21-20(15-25)22(26)31(30-21)19-7-4-3-5-8-19/h3-5,7-8,10-13H,2,6,9,14,16,26H2,1H3,(H2,27,28,29).

What are the key properties of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine?

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine has a molecular weight of 419.51 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111230969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).