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

C24H29N7 — CID 111243435

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

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine (PubChem CID 111243435) has the molecular formula C24H29N7 and a molecular weight of 415.55 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
• PubChem CID: 111243435
• Molecular Formula: C24H29N7
• Molecular Weight: 415.55 g/mol
• Exact Mass: 415.25
• IUPAC Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc(C)cc1)NCCCc1nn(-c2ccccc2)c(N)c1C#N
• InChI: InChI=1S/C24H29N7/c1-3-27-24(29-17-19-13-11-18(2)12-14-19)28-15-7-10-22-21(16-25)23(26)31(30-22)20-8-5-4-6-9-20/h4-6,8-9,11-14H,3,7,10,15,17,26H2,1-2H3,(H2,27,28,29)
• InChIKey: KGIXUWCAZBOFMP-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 104.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.55
LogP ≤ 5	3.32
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 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine?

The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine (CID 111243435) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine.

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

The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)cc1)NCCCc1nn(-c2ccccc2)c(N)c1C#N.

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

The InChIKey is KGIXUWCAZBOFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7/c1-3-27-24(29-17-19-13-11-18(2)12-14-19)28-15-7-10-22-21(16-25)23(26)31(30-22)20-8-5-4-6-9-20/h4-6,8-9,11-14H,3,7,10,15,17,26H2,1-2H3,(H2,27,28,29).

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

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine has a molecular weight of 415.55 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111243435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).