N-[5-(1-cyanoheptan-3-yl)-2-[[4-cyano-1-(4-nitrophenyl)pyrazol-3-yl]diazenyl]phenyl]acetamide

C26H26N8O3 — CID 59189090

About N-[5-(1-cyanoheptan-3-yl)-2-[[4-cyano-1-(4-nitrophenyl)pyrazol-3-yl]diazenyl]phenyl]acetamide

N-[5-(1-cyanoheptan-3-yl)-2-[[4-cyano-1-(4-nitrophenyl)pyrazol-3-yl]diazenyl]phenyl]acetamide (PubChem CID 59189090) has the molecular formula C26H26N8O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is N-[5-(1-cyanoheptan-3-yl)-2-[[4-cyano-1-(4-nitrophenyl)pyrazol-3-yl]diazenyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-(1-cyanoheptan-3-yl)-2-[[4-cyano-1-(4-nitrophenyl)pyrazol-3-yl]diazenyl]phenyl]acetamide
• PubChem CID: 59189090
• Molecular Formula: C26H26N8O3
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.21
• IUPAC Name: N-[5-(1-cyanoheptan-3-yl)-2-[[4-cyano-1-(4-nitrophenyl)pyrazol-3-yl]diazenyl]phenyl]acetamide
• SMILES: CCCCC(CCC#N)c1ccc(/N=N/c2nn(-c3ccc([N+](=O)[O-])cc3)cc2C#N)c(NC(C)=O)c1
• InChI: InChI=1S/C26H26N8O3/c1-3-4-6-19(7-5-14-27)20-8-13-24(25(15-20)29-18(2)35)30-31-26-21(16-28)17-33(32-26)22-9-11-23(12-10-22)34(36)37/h8-13,15,17,19H,3-7H2,1-2H3,(H,29,35)/b31-30+
• InChIKey: XLFNSPKZJXYWAM-NVQSTNCTSA-N
• XLogP: 6.60
• TPSA: 162.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-cyanoheptan-3-yl)-2-[[4-cyano-1-(4-nitrophenyl)pyrazol-3-yl]diazenyl]phenyl]acetamide?

The IUPAC name of N-[5-(1-cyanoheptan-3-yl)-2-[[4-cyano-1-(4-nitrophenyl)pyrazol-3-yl]diazenyl]phenyl]acetamide (CID 59189090) is N-[5-(1-cyanoheptan-3-yl)-2-[[4-cyano-1-(4-nitrophenyl)pyrazol-3-yl]diazenyl]phenyl]acetamide.

What is the SMILES notation for N-[5-(1-cyanoheptan-3-yl)-2-[[4-cyano-1-(4-nitrophenyl)pyrazol-3-yl]diazenyl]phenyl]acetamide?

The canonical SMILES for N-[5-(1-cyanoheptan-3-yl)-2-[[4-cyano-1-(4-nitrophenyl)pyrazol-3-yl]diazenyl]phenyl]acetamide is CCCCC(CCC#N)c1ccc(/N=N/c2nn(-c3ccc([N+](=O)[O-])cc3)cc2C#N)c(NC(C)=O)c1.

What is the InChIKey of N-[5-(1-cyanoheptan-3-yl)-2-[[4-cyano-1-(4-nitrophenyl)pyrazol-3-yl]diazenyl]phenyl]acetamide?

The InChIKey is XLFNSPKZJXYWAM-NVQSTNCTSA-N. The full InChI is InChI=1S/C26H26N8O3/c1-3-4-6-19(7-5-14-27)20-8-13-24(25(15-20)29-18(2)35)30-31-26-21(16-28)17-33(32-26)22-9-11-23(12-10-22)34(36)37/h8-13,15,17,19H,3-7H2,1-2H3,(H,29,35)/b31-30+.

What are the key properties of N-[5-(1-cyanoheptan-3-yl)-2-[[4-cyano-1-(4-nitrophenyl)pyrazol-3-yl]diazenyl]phenyl]acetamide?

N-[5-(1-cyanoheptan-3-yl)-2-[[4-cyano-1-(4-nitrophenyl)pyrazol-3-yl]diazenyl]phenyl]acetamide has a molecular weight of 498.55 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-cyanoheptan-3-yl)-2-[[4-cyano-1-(4-nitrophenyl)pyrazol-3-yl]diazenyl]phenyl]acetamide is sourced from PubChem (CID 59189090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).