2-[(1-benzylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C20H27IN6S — CID 109421941

About 2-[(1-benzylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

2-[(1-benzylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109421941) has the molecular formula C20H27IN6S and a molecular weight of 510.45 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(1-benzylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109421941
• Molecular Formula: C20H27IN6S
• Molecular Weight: 510.45 g/mol
• Exact Mass: 510.11
• IUPAC Name: 2-[(1-benzylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cnn(Cc2ccccc2)c1)N(C)Cc1csc(C)n1.I
• InChI: InChI=1S/C20H26N6S.HI/c1-4-21-20(25(3)14-19-15-27-16(2)24-19)22-10-18-11-23-26(13-18)12-17-8-6-5-7-9-17;/h5-9,11,13,15H,4,10,12,14H2,1-3H3,(H,21,22);1H
• InChIKey: QVBRMKBRTKOMOW-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 58.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109421941) is 2-[(1-benzylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(Cc2ccccc2)c1)N(C)Cc1csc(C)n1.I.

What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is QVBRMKBRTKOMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6S.HI/c1-4-21-20(25(3)14-19-15-27-16(2)24-19)22-10-18-11-23-26(13-18)12-17-8-6-5-7-9-17;/h5-9,11,13,15H,4,10,12,14H2,1-3H3,(H,21,22);1H.

What are the key properties of 2-[(1-benzylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

2-[(1-benzylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 510.45 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-benzylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109421941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).