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-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide;1,3-dichloro-2-iodo-5-nitrobenzene

C56H65Cl4IN16O6 — CID 157196819

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-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide;1,3-dichloro-2-iodo-5-nitrobenzene

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-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide;1,3-dichloro-2-iodo-5-nitrobenzene (PubChem CID 157196819) has the molecular formula C56H65Cl4IN16O6 and a molecular weight of 1326.96 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;N-[2-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide;1,3-dichloro-2-iodo-5-nitrobenzene.

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;N-[2-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide;1,3-dichloro-2-iodo-5-nitrobenzene
• PubChem CID: 157196819
• Molecular Formula: C56H65Cl4IN16O6
• Molecular Weight: 1326.96 g/mol
• Exact Mass: 1324.31
• 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;N-[2-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide;1,3-dichloro-2-iodo-5-nitrobenzene
• 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.CC(=O)Nc1cc(N(C(C)C)C(C)C)ccc1/N=N/c1n[nH]c(C(C)(C)C)c1C#N.O=[N+]([O-])c1cc(Cl)c(I)c(Cl)c1
• InChI: InChI=1S/C28H32Cl2N8O3.C22H31N7O.C6H2Cl2INO2/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;1-13(2)29(14(3)4)16-9-10-18(19(11-16)24-15(5)30)25-27-21-17(12-23)20(26-28-21)22(6,7)8;7-4-1-3(10(11)12)2-5(8)6(4)9/h9-13,15-16H,1-8H3,(H,32,39);9-11,13-14H,1-8H3,(H,24,30)(H,26,28);1-2H/b34-33+;27-25+
• InChIKey: AQIMWFKUEYWXBA-QZCDOORFSA-N
• XLogP: 17.34
• TPSA: 294.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.96
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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;N-[2-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide;1,3-dichloro-2-iodo-5-nitrobenzene?

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;N-[2-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide;1,3-dichloro-2-iodo-5-nitrobenzene (CID 157196819) 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;N-[2-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide;1,3-dichloro-2-iodo-5-nitrobenzene.

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;N-[2-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide;1,3-dichloro-2-iodo-5-nitrobenzene?

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;N-[2-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide;1,3-dichloro-2-iodo-5-nitrobenzene 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.CC(=O)Nc1cc(N(C(C)C)C(C)C)ccc1/N=N/c1n[nH]c(C(C)(C)C)c1C#N.O=[N+]([O-])c1cc(Cl)c(I)c(Cl)c1.

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;N-[2-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide;1,3-dichloro-2-iodo-5-nitrobenzene?

The InChIKey is AQIMWFKUEYWXBA-QZCDOORFSA-N. The full InChI is InChI=1S/C28H32Cl2N8O3.C22H31N7O.C6H2Cl2INO2/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;1-13(2)29(14(3)4)16-9-10-18(19(11-16)24-15(5)30)25-27-21-17(12-23)20(26-28-21)22(6,7)8;7-4-1-3(10(11)12)2-5(8)6(4)9/h9-13,15-16H,1-8H3,(H,32,39);9-11,13-14H,1-8H3,(H,24,30)(H,26,28);1-2H/b34-33+;27-25+;.

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-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide;1,3-dichloro-2-iodo-5-nitrobenzene?

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-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide;1,3-dichloro-2-iodo-5-nitrobenzene has a molecular weight of 1326.96 g/mol, XLogP of 17.34, 15 rotatable bonds, 3 hydrogen bond donors, and 17 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;N-[2-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide;1,3-dichloro-2-iodo-5-nitrobenzene is sourced from PubChem (CID 157196819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).