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

C20H29N7 — CID 110944056

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

2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-butan-2-yl-3-ethylguanidine (PubChem CID 110944056) has the molecular formula C20H29N7 and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-butan-2-yl-3-ethylguanidine.

Molecular Properties

• Compound Name: 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-butan-2-yl-3-ethylguanidine
• PubChem CID: 110944056
• Molecular Formula: C20H29N7
• Molecular Weight: 367.50 g/mol
• Exact Mass: 367.25
• IUPAC Name: 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-butan-2-yl-3-ethylguanidine
• SMILES: CCN/C(=N\CCCc1nn(-c2ccccc2)c(N)c1C#N)NC(C)CC
• InChI: InChI=1S/C20H29N7/c1-4-15(3)25-20(23-5-2)24-13-9-12-18-17(14-21)19(22)27(26-18)16-10-7-6-8-11-16/h6-8,10-11,15H,4-5,9,12-13,22H2,1-3H3,(H2,23,24,25)
• InChIKey: SCYVJLLNTKQRHT-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 104.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.50
LogP ≤ 5	2.61
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 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-butan-2-yl-3-ethylguanidine?

The IUPAC name of 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-butan-2-yl-3-ethylguanidine (CID 110944056) is 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-butan-2-yl-3-ethylguanidine.

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

The canonical SMILES for 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-butan-2-yl-3-ethylguanidine is CCN/C(=N\CCCc1nn(-c2ccccc2)c(N)c1C#N)NC(C)CC.

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

The InChIKey is SCYVJLLNTKQRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7/c1-4-15(3)25-20(23-5-2)24-13-9-12-18-17(14-21)19(22)27(26-18)16-10-7-6-8-11-16/h6-8,10-11,15H,4-5,9,12-13,22H2,1-3H3,(H2,23,24,25).

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

2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-butan-2-yl-3-ethylguanidine has a molecular weight of 367.50 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-butan-2-yl-3-ethylguanidine is sourced from PubChem (CID 110944056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).