N-[4-(2H-benzotriazol-4-yldiazenyl)-1-dodecyl-5-oxo-4H-pyrazol-3-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetamide

C39H58N8O3 — CID 172817941

About N-[4-(2H-benzotriazol-4-yldiazenyl)-1-dodecyl-5-oxo-4H-pyrazol-3-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetamide

N-[4-(2H-benzotriazol-4-yldiazenyl)-1-dodecyl-5-oxo-4H-pyrazol-3-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetamide (PubChem CID 172817941) has the molecular formula C39H58N8O3 and a molecular weight of 686.95 g/mol. Its IUPAC name is N-[4-(2H-benzotriazol-4-yldiazenyl)-1-dodecyl-5-oxo-4H-pyrazol-3-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[4-(2H-benzotriazol-4-yldiazenyl)-1-dodecyl-5-oxo-4H-pyrazol-3-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetamide
• PubChem CID: 172817941
• Molecular Formula: C39H58N8O3
• Molecular Weight: 686.95 g/mol
• Exact Mass: 686.46
• IUPAC Name: N-[4-(2H-benzotriazol-4-yldiazenyl)-1-dodecyl-5-oxo-4H-pyrazol-3-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetamide
• SMILES: CCCCCCCCCCCCN1N=C(NC(=O)COc2ccc(C(C)(C)CC)cc2C(C)(C)CC)C(/N=N/c2cccc3n[nH]nc23)C1=O
• InChI: InChI=1S/C39H58N8O3/c1-8-11-12-13-14-15-16-17-18-19-25-47-37(49)35(43-41-30-21-20-22-31-34(30)44-46-42-31)36(45-47)40-33(48)27-50-32-24-23-28(38(4,5)9-2)26-29(32)39(6,7)10-3/h20-24,26,35H,8-19,25,27H2,1-7H3,(H,40,45,48)(H,42,44,46)/b43-41+
• InChIKey: TVBZWQSLPPDZGS-BOMCYIIUSA-N
• XLogP: 9.06
• TPSA: 137.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.95
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-[4-(2H-benzotriazol-4-yldiazenyl)-1-dodecyl-5-oxo-4H-pyrazol-3-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetamide?

The IUPAC name of N-[4-(2H-benzotriazol-4-yldiazenyl)-1-dodecyl-5-oxo-4H-pyrazol-3-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetamide (CID 172817941) is N-[4-(2H-benzotriazol-4-yldiazenyl)-1-dodecyl-5-oxo-4H-pyrazol-3-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetamide.

What is the SMILES notation for N-[4-(2H-benzotriazol-4-yldiazenyl)-1-dodecyl-5-oxo-4H-pyrazol-3-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetamide?

The canonical SMILES for N-[4-(2H-benzotriazol-4-yldiazenyl)-1-dodecyl-5-oxo-4H-pyrazol-3-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetamide is CCCCCCCCCCCCN1N=C(NC(=O)COc2ccc(C(C)(C)CC)cc2C(C)(C)CC)C(/N=N/c2cccc3n[nH]nc23)C1=O.

What is the InChIKey of N-[4-(2H-benzotriazol-4-yldiazenyl)-1-dodecyl-5-oxo-4H-pyrazol-3-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetamide?

The InChIKey is TVBZWQSLPPDZGS-BOMCYIIUSA-N. The full InChI is InChI=1S/C39H58N8O3/c1-8-11-12-13-14-15-16-17-18-19-25-47-37(49)35(43-41-30-21-20-22-31-34(30)44-46-42-31)36(45-47)40-33(48)27-50-32-24-23-28(38(4,5)9-2)26-29(32)39(6,7)10-3/h20-24,26,35H,8-19,25,27H2,1-7H3,(H,40,45,48)(H,42,44,46)/b43-41+.

What are the key properties of N-[4-(2H-benzotriazol-4-yldiazenyl)-1-dodecyl-5-oxo-4H-pyrazol-3-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetamide?

N-[4-(2H-benzotriazol-4-yldiazenyl)-1-dodecyl-5-oxo-4H-pyrazol-3-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetamide has a molecular weight of 686.95 g/mol, XLogP of 9.06, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2H-benzotriazol-4-yldiazenyl)-1-dodecyl-5-oxo-4H-pyrazol-3-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 172817941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).