1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

C24H36N8 — CID 111370203

About 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111370203) has the molecular formula C24H36N8 and a molecular weight of 436.61 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
• PubChem CID: 111370203
• Molecular Formula: C24H36N8
• Molecular Weight: 436.61 g/mol
• Exact Mass: 436.31
• IUPAC Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
• SMILES: C/N=C(/NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCCCN1CCCCC1C
• InChI: InChI=1S/C24H36N8/c1-19-10-6-7-16-31(19)17-9-15-29-24(27-2)28-14-8-13-22-21(18-25)23(26)32(30-22)20-11-4-3-5-12-20/h3-5,11-12,19H,6-10,13-17,26H2,1-2H3,(H2,27,28,29)
• InChIKey: VQTDKNVBGIVXJN-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 107.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.61
LogP ≤ 5	2.69
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 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?

The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (CID 111370203) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

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

The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is C/N=C(/NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCCCN1CCCCC1C.

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

The InChIKey is VQTDKNVBGIVXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N8/c1-19-10-6-7-16-31(19)17-9-15-29-24(27-2)28-14-8-13-22-21(18-25)23(26)32(30-22)20-11-4-3-5-12-20/h3-5,11-12,19H,6-10,13-17,26H2,1-2H3,(H2,27,28,29).

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

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 436.61 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111370203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).