1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C18H31N7O — CID 111950915

About 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111950915) has the molecular formula C18H31N7O and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
• PubChem CID: 111950915
• Molecular Formula: C18H31N7O
• Molecular Weight: 361.49 g/mol
• Exact Mass: 361.26
• IUPAC Name: 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1c(C)nn(C)c1C)NCCCc1nc(C(C)C)no1
• InChI: InChI=1S/C18H31N7O/c1-7-19-18(21-11-15-13(4)23-25(6)14(15)5)20-10-8-9-16-22-17(12(2)3)24-26-16/h12H,7-11H2,1-6H3,(H2,19,20,21)
• InChIKey: NQORYSKNOQGZMO-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 93.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.49
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
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-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?

The IUPAC name of 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111950915) is 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?

The canonical SMILES for 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1c(C)nn(C)c1C)NCCCc1nc(C(C)C)no1.

What is the InChIKey of 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?

The InChIKey is NQORYSKNOQGZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O/c1-7-19-18(21-11-15-13(4)23-25(6)14(15)5)20-10-8-9-16-22-17(12(2)3)24-26-16/h12H,7-11H2,1-6H3,(H2,19,20,21).

What are the key properties of 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?

1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 361.49 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111950915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).