2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

C26H36IN5O2 — CID 109494202

About 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 109494202) has the molecular formula C26H36IN5O2 and a molecular weight of 577.51 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 109494202
• Molecular Formula: C26H36IN5O2
• Molecular Weight: 577.51 g/mol
• Exact Mass: 577.19
• IUPAC Name: 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1c(C)nn(-c2ccccc2)c1C)NCC(O)c1ccc(OC(C)C)cc1.I
• InChI: InChI=1S/C26H35N5O2.HI/c1-6-27-26(29-17-25(32)21-12-14-23(15-13-21)33-18(2)3)28-16-24-19(4)30-31(20(24)5)22-10-8-7-9-11-22;/h7-15,18,25,32H,6,16-17H2,1-5H3,(H2,27,28,29);1H
• InChIKey: OWICKKLGYKVHND-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 83.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.51
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (CID 109494202) is 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(-c2ccccc2)c1C)NCC(O)c1ccc(OC(C)C)cc1.I.

What is the InChIKey of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is OWICKKLGYKVHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2.HI/c1-6-27-26(29-17-25(32)21-12-14-23(15-13-21)33-18(2)3)28-16-24-19(4)30-31(20(24)5)22-10-8-7-9-11-22;/h7-15,18,25,32H,6,16-17H2,1-5H3,(H2,27,28,29);1H.

What are the key properties of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 577.51 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109494202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).