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

C23H34N8 — CID 111017829

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

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111017829) has the molecular formula C23H34N8 and a molecular weight of 422.58 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

• Compound Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
• PubChem CID: 111017829
• Molecular Formula: C23H34N8
• Molecular Weight: 422.58 g/mol
• Exact Mass: 422.29
• IUPAC Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
• SMILES: CCCN1CCC(N/C(=N/C)NCCCc2nn(-c3ccccc3)c(N)c2C#N)CC1
• InChI: InChI=1S/C23H34N8/c1-3-14-30-15-11-18(12-16-30)28-23(26-2)27-13-7-10-21-20(17-24)22(25)31(29-21)19-8-5-4-6-9-19/h4-6,8-9,18H,3,7,10-16,25H2,1-2H3,(H2,26,27,28)
• InChIKey: ILQSZHJCBVIFMB-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 107.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.58
LogP ≤ 5	2.30
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-(1-propylpiperidin-4-yl)guanidine?

The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine (CID 111017829) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine.

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

The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/C)NCCCc2nn(-c3ccccc3)c(N)c2C#N)CC1.

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

The InChIKey is ILQSZHJCBVIFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8/c1-3-14-30-15-11-18(12-16-30)28-23(26-2)27-13-7-10-21-20(17-24)22(25)31(29-21)19-8-5-4-6-9-19/h4-6,8-9,18H,3,7,10-16,25H2,1-2H3,(H2,26,27,28).

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

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 422.58 g/mol, XLogP of 2.30, 8 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-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111017829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).