2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylphenyl)methyl]guanidine

C22H28N6 — CID 111900729

About 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylphenyl)methyl]guanidine

2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylphenyl)methyl]guanidine (PubChem CID 111900729) has the molecular formula C22H28N6 and a molecular weight of 376.51 g/mol. Its IUPAC name is 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylphenyl)methyl]guanidine.

Molecular Properties

• Compound Name: 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylphenyl)methyl]guanidine
• PubChem CID: 111900729
• Molecular Formula: C22H28N6
• Molecular Weight: 376.51 g/mol
• Exact Mass: 376.24
• IUPAC Name: 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylphenyl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)NCc1cccc(C)c1
• InChI: InChI=1S/C22H28N6/c1-5-23-22(25-13-19-8-6-7-16(2)11-19)26-15-20-9-10-21(24-14-20)28-18(4)12-17(3)27-28/h6-12,14H,5,13,15H2,1-4H3,(H2,23,25,26)
• InChIKey: JZWJEAKWMSCXON-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.51
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylphenyl)methyl]guanidine?

The IUPAC name of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylphenyl)methyl]guanidine (CID 111900729) is 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylphenyl)methyl]guanidine.

What is the SMILES notation for 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylphenyl)methyl]guanidine?

The canonical SMILES for 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)NCc1cccc(C)c1.

What is the InChIKey of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylphenyl)methyl]guanidine?

The InChIKey is JZWJEAKWMSCXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6/c1-5-23-22(25-13-19-8-6-7-16(2)11-19)26-15-20-9-10-21(24-14-20)28-18(4)12-17(3)27-28/h6-12,14H,5,13,15H2,1-4H3,(H2,23,25,26).

What are the key properties of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylphenyl)methyl]guanidine?

2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylphenyl)methyl]guanidine has a molecular weight of 376.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111900729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).