1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine

C₂₁H₂₅N₅ — CID 111900371

About 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine

1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine (PubChem CID 111900371) has the molecular formula C₂₁H₂₅N₅ and a molecular weight of 347.47 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
• PubChem CID: 111900371
• Molecular Formula: C₂₁H₂₅N₅
• Molecular Weight: 347.47 g/mol
• Exact Mass: 347.21
• IUPAC Name: 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
• SMILES: C/N=C(/NCc1cccc(C)c1)NCc1cnn(Cc2ccccc2)c1
• InChI: InChI=1S/C21H25N5/c1-17-7-6-10-19(11-17)12-23-21(22-2)24-13-20-14-25-26(16-20)15-18-8-4-3-5-9-18/h3-11,14,16H,12-13,15H2,1-2H3,(H2,22,23,24)
• InChIKey: ICBZRKCKXSSGTC-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.47
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?

The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine (CID 111900371) is 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine.

What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?

The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine is C/N=C(/NCc1cccc(C)c1)NCc1cnn(Cc2ccccc2)c1.

What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?

The InChIKey is ICBZRKCKXSSGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-17-7-6-10-19(11-17)12-23-21(22-2)24-13-20-14-25-26(16-20)15-18-8-4-3-5-9-18/h3-11,14,16H,12-13,15H2,1-2H3,(H2,22,23,24).

What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?

1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine has a molecular weight of 347.47 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111900371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111900371 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.