1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C26H35IN6O — CID 111292004

About 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111292004) has the molecular formula C26H35IN6O and a molecular weight of 574.51 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111292004
• Molecular Formula: C26H35IN6O
• Molecular Weight: 574.51 g/mol
• Exact Mass: 574.19
• IUPAC Name: 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1cnn(Cc2ccccc2)c1)NCC(c1ccc(OC)cc1)N1CCCC1.I
• InChI: InChI=1S/C26H34N6O.HI/c1-27-26(28-16-22-17-30-32(20-22)19-21-8-4-3-5-9-21)29-18-25(31-14-6-7-15-31)23-10-12-24(33-2)13-11-23;/h3-5,8-13,17,20,25H,6-7,14-16,18-19H2,1-2H3,(H2,27,28,29);1H
• InChIKey: UNEPFGZLVSFBFX-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 66.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.51
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
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 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111292004) is 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cnn(Cc2ccccc2)c1)NCC(c1ccc(OC)cc1)N1CCCC1.I.

What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is UNEPFGZLVSFBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O.HI/c1-27-26(28-16-22-17-30-32(20-22)19-21-8-4-3-5-9-21)29-18-25(31-14-6-7-15-31)23-10-12-24(33-2)13-11-23;/h3-5,8-13,17,20,25H,6-7,14-16,18-19H2,1-2H3,(H2,27,28,29);1H.

What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 574.51 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111292004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).