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

C24H27N7O2 — CID 111844863

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

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine (PubChem CID 111844863) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine.

Molecular Properties

• Compound Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
• PubChem CID: 111844863
• Molecular Formula: C24H27N7O2
• Molecular Weight: 445.53 g/mol
• Exact Mass: 445.22
• IUPAC Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
• SMILES: CCN/C(=N\Cc1ccc2c(c1)OCO2)NCCCc1nn(-c2ccccc2)c(N)c1C#N
• InChI: InChI=1S/C24H27N7O2/c1-2-27-24(29-15-17-10-11-21-22(13-17)33-16-32-21)28-12-6-9-20-19(14-25)23(26)31(30-20)18-7-4-3-5-8-18/h3-5,7-8,10-11,13H,2,6,9,12,15-16,26H2,1H3,(H2,27,28,29)
• InChIKey: CYZGINKEBUPZFL-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 122.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.53
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine?

The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine (CID 111844863) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine.

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

The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCCCc1nn(-c2ccccc2)c(N)c1C#N.

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

The InChIKey is CYZGINKEBUPZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-2-27-24(29-15-17-10-11-21-22(13-17)33-16-32-21)28-12-6-9-20-19(14-25)23(26)31(30-20)18-7-4-3-5-8-18/h3-5,7-8,10-11,13H,2,6,9,12,15-16,26H2,1H3,(H2,27,28,29).

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

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine has a molecular weight of 445.53 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine is sourced from PubChem (CID 111844863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).