2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C23H36IN5O2 — CID 111409022

About 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111409022) has the molecular formula C23H36IN5O2 and a molecular weight of 541.48 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111409022
• Molecular Formula: C23H36IN5O2
• Molecular Weight: 541.48 g/mol
• Exact Mass: 541.19
• IUPAC Name: 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1c(C)nn(-c2ccccc2)c1C)NCCCOCC1CCCO1.I
• InChI: InChI=1S/C23H35N5O2.HI/c1-4-24-23(25-13-9-14-29-17-21-12-8-15-30-21)26-16-22-18(2)27-28(19(22)3)20-10-6-5-7-11-20;/h5-7,10-11,21H,4,8-9,12-17H2,1-3H3,(H2,24,25,26);1H
• InChIKey: LMCRAFKCKDKYKW-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	3.75
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'}, {'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-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111409022) is 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(-c2ccccc2)c1C)NCCCOCC1CCCO1.I.

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

The InChIKey is LMCRAFKCKDKYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2.HI/c1-4-24-23(25-13-9-14-29-17-21-12-8-15-30-21)26-16-22-18(2)27-28(19(22)3)20-10-6-5-7-11-20;/h5-7,10-11,21H,4,8-9,12-17H2,1-3H3,(H2,24,25,26);1H.

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

2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 541.48 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 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-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111409022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).