3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine

C23H26FN7 — CID 111823385

About 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine

3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine (PubChem CID 111823385) has the molecular formula C23H26FN7 and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine.

Molecular Properties

• Compound Name: 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine
• PubChem CID: 111823385
• Molecular Formula: C23H26FN7
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.22
• IUPAC Name: 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine
• SMILES: CN(C)/C(=N\Cc1ccccc1)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N
• InChI: InChI=1S/C23H26FN7/c1-30(2)23(28-16-17-7-4-3-5-8-17)27-14-6-9-21-20(15-25)22(26)31(29-21)19-12-10-18(24)11-13-19/h3-5,7-8,10-13H,6,9,14,16,26H2,1-2H3,(H,27,28)
• InChIKey: VLPDRYAWWZIGJN-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 95.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
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 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine?

The IUPAC name of 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine (CID 111823385) is 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine.

What is the SMILES notation for 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine?

The canonical SMILES for 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine is CN(C)/C(=N\Cc1ccccc1)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N.

What is the InChIKey of 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine?

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

What are the key properties of 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine?

3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine has a molecular weight of 419.51 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine is sourced from PubChem (CID 111823385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).