1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-heptan-2-yl-2-methylguanidine

C22H33N7 — CID 111195388

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

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-heptan-2-yl-2-methylguanidine (PubChem CID 111195388) has the molecular formula C22H33N7 and a molecular weight of 395.56 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-heptan-2-yl-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-heptan-2-yl-2-methylguanidine
• PubChem CID: 111195388
• Molecular Formula: C22H33N7
• Molecular Weight: 395.56 g/mol
• Exact Mass: 395.28
• IUPAC Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-heptan-2-yl-2-methylguanidine
• SMILES: CCCCCC(C)N/C(=N\C)NCCCc1nn(-c2ccccc2)c(N)c1C#N
• InChI: InChI=1S/C22H33N7/c1-4-5-7-11-17(2)27-22(25-3)26-15-10-14-20-19(16-23)21(24)29(28-20)18-12-8-6-9-13-18/h6,8-9,12-13,17H,4-5,7,10-11,14-15,24H2,1-3H3,(H2,25,26,27)
• InChIKey: PMSAVZLBJBMTNF-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 104.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.56
LogP ≤ 5	3.39
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-heptan-2-yl-2-methylguanidine?

The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-heptan-2-yl-2-methylguanidine (CID 111195388) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-heptan-2-yl-2-methylguanidine.

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

The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-heptan-2-yl-2-methylguanidine is CCCCCC(C)N/C(=N\C)NCCCc1nn(-c2ccccc2)c(N)c1C#N.

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

The InChIKey is PMSAVZLBJBMTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7/c1-4-5-7-11-17(2)27-22(25-3)26-15-10-14-20-19(16-23)21(24)29(28-20)18-12-8-6-9-13-18/h6,8-9,12-13,17H,4-5,7,10-11,14-15,24H2,1-3H3,(H2,25,26,27).

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

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-heptan-2-yl-2-methylguanidine has a molecular weight of 395.56 g/mol, XLogP of 3.39, 10 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-heptan-2-yl-2-methylguanidine is sourced from PubChem (CID 111195388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).