N-ethyl-4-(2-hydroxyphenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide

C24H31IN6O2 — CID 111184957

About N-ethyl-4-(2-hydroxyphenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(2-hydroxyphenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111184957) has the molecular formula C24H31IN6O2 and a molecular weight of 562.46 g/mol. Its IUPAC name is N-ethyl-4-(2-hydroxyphenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(2-hydroxyphenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111184957
• Molecular Formula: C24H31IN6O2
• Molecular Weight: 562.46 g/mol
• Exact Mass: 562.16
• IUPAC Name: N-ethyl-4-(2-hydroxyphenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)N1CCN(c2ccccc2O)CC1.I
• InChI: InChI=1S/C24H30N6O2.HI/c1-3-25-24(29-16-14-28(15-17-29)22-6-4-5-7-23(22)31)26-18-19-12-13-30(27-19)20-8-10-21(32-2)11-9-20;/h4-13,31H,3,14-18H2,1-2H3,(H,25,26);1H
• InChIKey: WKFOGBJDYKRLEZ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 78.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.46
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
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-4-(2-hydroxyphenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-(2-hydroxyphenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111184957) is N-ethyl-4-(2-hydroxyphenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-(2-hydroxyphenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-4-(2-hydroxyphenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)N1CCN(c2ccccc2O)CC1.I.

What is the InChIKey of N-ethyl-4-(2-hydroxyphenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is WKFOGBJDYKRLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2.HI/c1-3-25-24(29-16-14-28(15-17-29)22-6-4-5-7-23(22)31)26-18-19-12-13-30(27-19)20-8-10-21(32-2)11-9-20;/h4-13,31H,3,14-18H2,1-2H3,(H,25,26);1H.

What are the key properties of N-ethyl-4-(2-hydroxyphenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide?

N-ethyl-4-(2-hydroxyphenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 562.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(2-hydroxyphenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111184957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).