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

C22H33IN6O2 — CID 111726124

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

N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111726124) has the molecular formula C22H33IN6O2 and a molecular weight of 540.45 g/mol. Its IUPAC name is N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111726124
• Molecular Formula: C22H33IN6O2
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.17
• IUPAC Name: N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)N1CCC(N2CCOCC2)C1.I
• InChI: InChI=1S/C22H32N6O2.HI/c1-3-23-22(27-10-9-20(17-27)26-12-14-30-15-13-26)24-16-18-8-11-28(25-18)19-4-6-21(29-2)7-5-19;/h4-8,11,20H,3,9-10,12-17H2,1-2H3,(H,23,24);1H
• InChIKey: NCHHLRXCIJGBQD-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 67.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	2.37
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-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111726124) is N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)N1CCC(N2CCOCC2)C1.I.

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

The InChIKey is NCHHLRXCIJGBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2.HI/c1-3-23-22(27-10-9-20(17-27)26-12-14-30-15-13-26)24-16-18-8-11-28(25-18)19-4-6-21(29-2)7-5-19;/h4-8,11,20H,3,9-10,12-17H2,1-2H3,(H,23,24);1H.

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

N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111726124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).