1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-benzyl-3-ethylguanidine

C23H27N7 — CID 110952988

About 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-benzyl-3-ethylguanidine

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-benzyl-3-ethylguanidine (PubChem CID 110952988) has the molecular formula C23H27N7 and a molecular weight of 401.52 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-benzyl-3-ethylguanidine.

Molecular Properties

• Compound Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-benzyl-3-ethylguanidine
• PubChem CID: 110952988
• Molecular Formula: C23H27N7
• Molecular Weight: 401.52 g/mol
• Exact Mass: 401.23
• IUPAC Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-benzyl-3-ethylguanidine
• SMILES: CCN/C(=N\Cc1ccccc1)NCCCc1nn(-c2ccccc2)c(N)c1C#N
• InChI: InChI=1S/C23H27N7/c1-2-26-23(28-17-18-10-5-3-6-11-18)27-15-9-14-21-20(16-24)22(25)30(29-21)19-12-7-4-8-13-19/h3-8,10-13H,2,9,14-15,17,25H2,1H3,(H2,26,27,28)
• InChIKey: AIIPYMJNTOUVNM-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 104.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.52
LogP ≤ 5	3.01
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]-2-benzyl-3-ethylguanidine?

The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-benzyl-3-ethylguanidine (CID 110952988) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-benzyl-3-ethylguanidine.

What is the SMILES notation for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-benzyl-3-ethylguanidine?

The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-benzyl-3-ethylguanidine is CCN/C(=N\Cc1ccccc1)NCCCc1nn(-c2ccccc2)c(N)c1C#N.

What is the InChIKey of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-benzyl-3-ethylguanidine?

The InChIKey is AIIPYMJNTOUVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7/c1-2-26-23(28-17-18-10-5-3-6-11-18)27-15-9-14-21-20(16-24)22(25)30(29-21)19-12-7-4-8-13-19/h3-8,10-13H,2,9,14-15,17,25H2,1H3,(H2,26,27,28).

What are the key properties of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-benzyl-3-ethylguanidine?

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-benzyl-3-ethylguanidine has a molecular weight of 401.52 g/mol, XLogP of 3.01, 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]-2-benzyl-3-ethylguanidine is sourced from PubChem (CID 110952988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).