N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

C21H31IN6O2 — CID 111727028

About N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111727028) has the molecular formula C21H31IN6O2 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111727028
• Molecular Formula: C21H31IN6O2
• Molecular Weight: 526.42 g/mol
• Exact Mass: 526.16
• IUPAC Name: N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccn(-c2ccc(OC)cc2)n1)N1CCC(N2CCOCC2)C1.I
• InChI: InChI=1S/C21H30N6O2.HI/c1-22-21(26-9-8-19(16-26)25-11-13-29-14-12-25)23-15-17-7-10-27(24-17)18-3-5-20(28-2)6-4-18;/h3-7,10,19H,8-9,11-16H2,1-2H3,(H,22,23);1H
• InChIKey: JUGVFDCMCVHSBC-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 67.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
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 N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111727028) is N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccn(-c2ccc(OC)cc2)n1)N1CCC(N2CCOCC2)C1.I.

What is the InChIKey of N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is JUGVFDCMCVHSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2.HI/c1-22-21(26-9-8-19(16-26)25-11-13-29-14-12-25)23-15-17-7-10-27(24-17)18-3-5-20(28-2)6-4-18;/h3-7,10,19H,8-9,11-16H2,1-2H3,(H,22,23);1H.

What are the key properties of N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?

N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111727028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).