N-[5-(4-chloro-N-ethylanilino)-2-[[4-cyano-1-(2,6-dichloro-4-nitrophenyl)-3-methylpyrazol-5-yl]diazenyl]phenyl]acetamide

C27H21Cl3N8O3 — CID 23385977

About N-[5-(4-chloro-N-ethylanilino)-2-[[4-cyano-1-(2,6-dichloro-4-nitrophenyl)-3-methylpyrazol-5-yl]diazenyl]phenyl]acetamide

N-[5-(4-chloro-N-ethylanilino)-2-[[4-cyano-1-(2,6-dichloro-4-nitrophenyl)-3-methylpyrazol-5-yl]diazenyl]phenyl]acetamide (PubChem CID 23385977) has the molecular formula C27H21Cl3N8O3 and a molecular weight of 611.88 g/mol. Its IUPAC name is N-[5-(4-chloro-N-ethylanilino)-2-[[4-cyano-1-(2,6-dichloro-4-nitrophenyl)-3-methylpyrazol-5-yl]diazenyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-(4-chloro-N-ethylanilino)-2-[[4-cyano-1-(2,6-dichloro-4-nitrophenyl)-3-methylpyrazol-5-yl]diazenyl]phenyl]acetamide
• PubChem CID: 23385977
• Molecular Formula: C27H21Cl3N8O3
• Molecular Weight: 611.88 g/mol
• Exact Mass: 610.08
• IUPAC Name: N-[5-(4-chloro-N-ethylanilino)-2-[[4-cyano-1-(2,6-dichloro-4-nitrophenyl)-3-methylpyrazol-5-yl]diazenyl]phenyl]acetamide
• SMILES: CCN(c1ccc(Cl)cc1)c1ccc(/N=N/c2c(C#N)c(C)nn2-c2c(Cl)cc([N+](=O)[O-])cc2Cl)c(NC(C)=O)c1
• InChI: InChI=1S/C27H21Cl3N8O3/c1-4-36(18-7-5-17(28)6-8-18)19-9-10-24(25(13-19)32-16(3)39)33-34-27-21(14-31)15(2)35-37(27)26-22(29)11-20(38(40)41)12-23(26)30/h5-13H,4H2,1-3H3,(H,32,39)/b34-33+
• InChIKey: MJFZGLDUMHMSKH-JEIPZWNWSA-N
• XLogP: 8.45
• 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	611.88
LogP ≤ 5	8.45
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-(4-chloro-N-ethylanilino)-2-[[4-cyano-1-(2,6-dichloro-4-nitrophenyl)-3-methylpyrazol-5-yl]diazenyl]phenyl]acetamide?

The IUPAC name of N-[5-(4-chloro-N-ethylanilino)-2-[[4-cyano-1-(2,6-dichloro-4-nitrophenyl)-3-methylpyrazol-5-yl]diazenyl]phenyl]acetamide (CID 23385977) is N-[5-(4-chloro-N-ethylanilino)-2-[[4-cyano-1-(2,6-dichloro-4-nitrophenyl)-3-methylpyrazol-5-yl]diazenyl]phenyl]acetamide.

What is the SMILES notation for N-[5-(4-chloro-N-ethylanilino)-2-[[4-cyano-1-(2,6-dichloro-4-nitrophenyl)-3-methylpyrazol-5-yl]diazenyl]phenyl]acetamide?

The canonical SMILES for N-[5-(4-chloro-N-ethylanilino)-2-[[4-cyano-1-(2,6-dichloro-4-nitrophenyl)-3-methylpyrazol-5-yl]diazenyl]phenyl]acetamide is CCN(c1ccc(Cl)cc1)c1ccc(/N=N/c2c(C#N)c(C)nn2-c2c(Cl)cc([N+](=O)[O-])cc2Cl)c(NC(C)=O)c1.

What is the InChIKey of N-[5-(4-chloro-N-ethylanilino)-2-[[4-cyano-1-(2,6-dichloro-4-nitrophenyl)-3-methylpyrazol-5-yl]diazenyl]phenyl]acetamide?

The InChIKey is MJFZGLDUMHMSKH-JEIPZWNWSA-N. The full InChI is InChI=1S/C27H21Cl3N8O3/c1-4-36(18-7-5-17(28)6-8-18)19-9-10-24(25(13-19)32-16(3)39)33-34-27-21(14-31)15(2)35-37(27)26-22(29)11-20(38(40)41)12-23(26)30/h5-13H,4H2,1-3H3,(H,32,39)/b34-33+.

What are the key properties of N-[5-(4-chloro-N-ethylanilino)-2-[[4-cyano-1-(2,6-dichloro-4-nitrophenyl)-3-methylpyrazol-5-yl]diazenyl]phenyl]acetamide?

N-[5-(4-chloro-N-ethylanilino)-2-[[4-cyano-1-(2,6-dichloro-4-nitrophenyl)-3-methylpyrazol-5-yl]diazenyl]phenyl]acetamide has a molecular weight of 611.88 g/mol, XLogP of 8.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-chloro-N-ethylanilino)-2-[[4-cyano-1-(2,6-dichloro-4-nitrophenyl)-3-methylpyrazol-5-yl]diazenyl]phenyl]acetamide is sourced from PubChem (CID 23385977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).