1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C23H35N5O2 — CID 111409363

About 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111409363) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
• PubChem CID: 111409363
• Molecular Formula: C23H35N5O2
• Molecular Weight: 413.57 g/mol
• Exact Mass: 413.28
• IUPAC Name: 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
• SMILES: C/N=C(\NCCCOCC1CCCO1)NCc1c(C)nn(Cc2ccccc2)c1C
• InChI: InChI=1S/C23H35N5O2/c1-18-22(19(2)28(27-18)16-20-9-5-4-6-10-20)15-26-23(24-3)25-12-8-13-29-17-21-11-7-14-30-21/h4-6,9-10,21H,7-8,11-17H2,1-3H3,(H2,24,25,26)
• InChIKey: YUBBKFUTKMNPDV-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.57
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
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-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111409363) is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

What is the SMILES notation for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The canonical SMILES for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCCO1)NCc1c(C)nn(Cc2ccccc2)c1C.

What is the InChIKey of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The InChIKey is YUBBKFUTKMNPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-18-22(19(2)28(27-18)16-20-9-5-4-6-10-20)15-26-23(24-3)25-12-8-13-29-17-21-11-7-14-30-21/h4-6,9-10,21H,7-8,11-17H2,1-3H3,(H2,24,25,26).

What are the key properties of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 413.57 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111409363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).