N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide

C28H32Cl2N8O3 — CID 18335467

About N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide

N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide (PubChem CID 18335467) has the molecular formula C28H32Cl2N8O3 and a molecular weight of 599.52 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide
• PubChem CID: 18335467
• Molecular Formula: C28H32Cl2N8O3
• Molecular Weight: 599.52 g/mol
• Exact Mass: 598.20
• IUPAC Name: N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide
• SMILES: CC(=O)Nc1cc(N(C(C)C)C(C)C)ccc1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1c(Cl)cc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C28H32Cl2N8O3/c1-15(2)36(16(3)4)18-9-10-23(24(13-18)32-17(5)39)33-34-27-20(14-31)26(28(6,7)8)35-37(27)25-21(29)11-19(38(40)41)12-22(25)30/h9-13,15-16H,1-8H3,(H,32,39)/b34-33+
• InChIKey: LZIWINMXUUARKO-JEIPZWNWSA-N
• XLogP: 8.25
• TPSA: 141.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.52
LogP ≤ 5	8.25
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-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide?

The IUPAC name of N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide (CID 18335467) is N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide.

What is the SMILES notation for N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide?

The canonical SMILES for N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide is CC(=O)Nc1cc(N(C(C)C)C(C)C)ccc1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1c(Cl)cc([N+](=O)[O-])cc1Cl.

What is the InChIKey of N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide?

The InChIKey is LZIWINMXUUARKO-JEIPZWNWSA-N. The full InChI is InChI=1S/C28H32Cl2N8O3/c1-15(2)36(16(3)4)18-9-10-23(24(13-18)32-17(5)39)33-34-27-20(14-31)26(28(6,7)8)35-37(27)25-21(29)11-19(38(40)41)12-22(25)30/h9-13,15-16H,1-8H3,(H,32,39)/b34-33+.

What are the key properties of N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide?

N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide has a molecular weight of 599.52 g/mol, XLogP of 8.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide is sourced from PubChem (CID 18335467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).