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

C22H27N7S — CID 111349340

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

2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111349340) has the molecular formula C22H27N7S and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

• Compound Name: 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
• PubChem CID: 111349340
• Molecular Formula: C22H27N7S
• Molecular Weight: 421.57 g/mol
• Exact Mass: 421.20
• IUPAC Name: 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
• SMILES: CCN/C(=N\CCCc1nn(-c2ccccc2)c(N)c1C#N)NCCc1cccs1
• InChI: InChI=1S/C22H27N7S/c1-2-25-22(27-14-12-18-10-7-15-30-18)26-13-6-11-20-19(16-23)21(24)29(28-20)17-8-4-3-5-9-17/h3-5,7-10,15H,2,6,11-14,24H2,1H3,(H2,25,26,27)
• InChIKey: WXWBIQGJZVPGMX-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 104.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.57
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine?

The IUPAC name of 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine (CID 111349340) is 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine.

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

The canonical SMILES for 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine is CCN/C(=N\CCCc1nn(-c2ccccc2)c(N)c1C#N)NCCc1cccs1.

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

The InChIKey is WXWBIQGJZVPGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7S/c1-2-25-22(27-14-12-18-10-7-15-30-18)26-13-6-11-20-19(16-23)21(24)29(28-20)17-8-4-3-5-9-17/h3-5,7-10,15H,2,6,11-14,24H2,1H3,(H2,25,26,27).

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

2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 421.57 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111349340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).