3-[2-[4-[[1-[2-[2-(3-methoxyphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-2-ium-2-yl]methoxy]phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

C50H45N10O4+ — CID 123217158

About 3-[2-[4-[[1-[2-[2-(3-methoxyphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-2-ium-2-yl]methoxy]phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

3-[2-[4-[[1-[2-[2-(3-methoxyphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-2-ium-2-yl]methoxy]phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 123217158) has the molecular formula C50H45N10O4+ and a molecular weight of 849.98 g/mol. Its IUPAC name is 3-[2-[4-[[1-[2-[2-(3-methoxyphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-2-ium-2-yl]methoxy]phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[4-[[1-[2-[2-(3-methoxyphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-2-ium-2-yl]methoxy]phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
• PubChem CID: 123217158
• Molecular Formula: C50H45N10O4+
• Molecular Weight: 849.98 g/mol
• Exact Mass: 849.36
• IUPAC Name: 3-[2-[4-[[1-[2-[2-(3-methoxyphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-2-ium-2-yl]methoxy]phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
• SMILES: COc1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2ccc[n+]2COc2ccc(C#Cc3cc(C(=O)NCCCc4cn[nH]c4)ccc3-n3cccn3)cc2)c1
• InChI: InChI=1S/C50H44N10O4/c1-63-46-10-2-7-38(29-46)12-16-42-31-44(50(62)52-24-4-9-40-34-55-56-35-40)18-22-48(42)60-28-6-26-58(60)36-64-45-19-13-37(14-20-45)11-15-41-30-43(17-21-47(41)59-27-5-25-57-59)49(61)51-23-3-8-39-32-53-54-33-39/h2,5-7,10,13-14,17-22,25-35H,3-4,8-9,23-24,36H2,1H3,(H3-,51,52,53,54,55,56,61,62)/p+1
• InChIKey: XDQNHMYLNVIVTE-UHFFFAOYSA-O
• XLogP: 5.97
• TPSA: 160.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.98
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[1-[2-[2-(3-methoxyphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-2-ium-2-yl]methoxy]phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

The IUPAC name of 3-[2-[4-[[1-[2-[2-(3-methoxyphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-2-ium-2-yl]methoxy]phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 123217158) is 3-[2-[4-[[1-[2-[2-(3-methoxyphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-2-ium-2-yl]methoxy]phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

What is the SMILES notation for 3-[2-[4-[[1-[2-[2-(3-methoxyphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-2-ium-2-yl]methoxy]phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

The canonical SMILES for 3-[2-[4-[[1-[2-[2-(3-methoxyphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-2-ium-2-yl]methoxy]phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is COc1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2ccc[n+]2COc2ccc(C#Cc3cc(C(=O)NCCCc4cn[nH]c4)ccc3-n3cccn3)cc2)c1.

What is the InChIKey of 3-[2-[4-[[1-[2-[2-(3-methoxyphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-2-ium-2-yl]methoxy]phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

The InChIKey is XDQNHMYLNVIVTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H44N10O4/c1-63-46-10-2-7-38(29-46)12-16-42-31-44(50(62)52-24-4-9-40-34-55-56-35-40)18-22-48(42)60-28-6-26-58(60)36-64-45-19-13-37(14-20-45)11-15-41-30-43(17-21-47(41)59-27-5-25-57-59)49(61)51-23-3-8-39-32-53-54-33-39/h2,5-7,10,13-14,17-22,25-35H,3-4,8-9,23-24,36H2,1H3,(H3-,51,52,53,54,55,56,61,62)/p+1.

What are the key properties of 3-[2-[4-[[1-[2-[2-(3-methoxyphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-2-ium-2-yl]methoxy]phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

3-[2-[4-[[1-[2-[2-(3-methoxyphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-2-ium-2-yl]methoxy]phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 849.98 g/mol, XLogP of 5.97, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[1-[2-[2-(3-methoxyphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-2-ium-2-yl]methoxy]phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 123217158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).