1-ethyl-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C21H30IN7O — CID 111950950

About 1-ethyl-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111950950) has the molecular formula C21H30IN7O and a molecular weight of 523.42 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111950950
• Molecular Formula: C21H30IN7O
• Molecular Weight: 523.42 g/mol
• Exact Mass: 523.16
• IUPAC Name: 1-ethyl-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1c(C)nn(C)c1C)NCc1ccn(-c2ccc(OC)cc2)n1.I
• InChI: InChI=1S/C21H29N7O.HI/c1-6-22-21(24-14-20-15(2)25-27(4)16(20)3)23-13-17-11-12-28(26-17)18-7-9-19(29-5)10-8-18;/h7-12H,6,13-14H2,1-5H3,(H2,22,23,24);1H
• InChIKey: HXEFQSRCXDJUMY-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 81.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 1-ethyl-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111950950) is 1-ethyl-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(C)c1C)NCc1ccn(-c2ccc(OC)cc2)n1.I.

What is the InChIKey of 1-ethyl-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is HXEFQSRCXDJUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O.HI/c1-6-22-21(24-14-20-15(2)25-27(4)16(20)3)23-13-17-11-12-28(26-17)18-7-9-19(29-5)10-8-18;/h7-12H,6,13-14H2,1-5H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

1-ethyl-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 523.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111950950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).