3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(1-decyl-3,5-dimethylpyrazol-4-yl)diazenyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide

C49H63Cl3N8O4 — CID 151250502

About 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(1-decyl-3,5-dimethylpyrazol-4-yl)diazenyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide

3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(1-decyl-3,5-dimethylpyrazol-4-yl)diazenyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide (PubChem CID 151250502) has the molecular formula C49H63Cl3N8O4 and a molecular weight of 934.45 g/mol. Its IUPAC name is 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(1-decyl-3,5-dimethylpyrazol-4-yl)diazenyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(1-decyl-3,5-dimethylpyrazol-4-yl)diazenyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide
• PubChem CID: 151250502
• Molecular Formula: C49H63Cl3N8O4
• Molecular Weight: 934.45 g/mol
• Exact Mass: 932.40
• IUPAC Name: 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(1-decyl-3,5-dimethylpyrazol-4-yl)diazenyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide
• SMILES: CCCCCCCCCCn1nc(C)c(/N=N/c2c(NC(=O)c3cccc(NC(=O)COc4ccc(C(C)(C)CC)cc4C(C)(C)CC)c3)[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)c1C
• InChI: InChI=1S/C49H63Cl3N8O4/c1-10-13-14-15-16-17-18-19-25-59-32(5)42(31(4)57-59)55-56-43-45(58-60(47(43)63)44-38(51)28-35(50)29-39(44)52)54-46(62)33-21-20-22-36(26-33)53-41(61)30-64-40-24-23-34(48(6,7)11-2)27-37(40)49(8,9)12-3/h20-24,26-29,58H,10-19,25,30H2,1-9H3,(H,53,61)(H,54,62)/b56-55+
• InChIKey: NSFOCJHUQMWBFL-WCNVQLFYSA-N
• XLogP: 14.14
• TPSA: 147.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.45
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(1-decyl-3,5-dimethylpyrazol-4-yl)diazenyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide?

The IUPAC name of 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(1-decyl-3,5-dimethylpyrazol-4-yl)diazenyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide (CID 151250502) is 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(1-decyl-3,5-dimethylpyrazol-4-yl)diazenyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide.

What is the SMILES notation for 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(1-decyl-3,5-dimethylpyrazol-4-yl)diazenyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide?

The canonical SMILES for 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(1-decyl-3,5-dimethylpyrazol-4-yl)diazenyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide is CCCCCCCCCCn1nc(C)c(/N=N/c2c(NC(=O)c3cccc(NC(=O)COc4ccc(C(C)(C)CC)cc4C(C)(C)CC)c3)[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)c1C.

What is the InChIKey of 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(1-decyl-3,5-dimethylpyrazol-4-yl)diazenyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide?

The InChIKey is NSFOCJHUQMWBFL-WCNVQLFYSA-N. The full InChI is InChI=1S/C49H63Cl3N8O4/c1-10-13-14-15-16-17-18-19-25-59-32(5)42(31(4)57-59)55-56-43-45(58-60(47(43)63)44-38(51)28-35(50)29-39(44)52)54-46(62)33-21-20-22-36(26-33)53-41(61)30-64-40-24-23-34(48(6,7)11-2)27-37(40)49(8,9)12-3/h20-24,26-29,58H,10-19,25,30H2,1-9H3,(H,53,61)(H,54,62)/b56-55+.

What are the key properties of 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(1-decyl-3,5-dimethylpyrazol-4-yl)diazenyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide?

3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(1-decyl-3,5-dimethylpyrazol-4-yl)diazenyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide has a molecular weight of 934.45 g/mol, XLogP of 14.14, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(1-decyl-3,5-dimethylpyrazol-4-yl)diazenyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide is sourced from PubChem (CID 151250502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).