N-[2-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide

C28H34Cl2N8O — CID 18335459

About N-[2-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide

N-[2-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide (PubChem CID 18335459) has the molecular formula C28H34Cl2N8O and a molecular weight of 569.54 g/mol. Its IUPAC name is N-[2-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide
• PubChem CID: 18335459
• Molecular Formula: C28H34Cl2N8O
• Molecular Weight: 569.54 g/mol
• Exact Mass: 568.22
• IUPAC Name: N-[2-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-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)cc1Cl
• InChI: InChI=1S/C28H34Cl2N8O/c1-15(2)37(16(3)4)19-9-10-23(24(13-19)33-17(5)39)34-35-27-20(14-31)26(28(6,7)8)36-38(27)25-21(29)11-18(32)12-22(25)30/h9-13,15-16H,32H2,1-8H3,(H,33,39)/b35-34+
• InChIKey: XWJLXYWXEDTFFH-XAHDOWKMSA-N
• XLogP: 7.93
• TPSA: 124.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	7.93
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide?

The IUPAC name of N-[2-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide (CID 18335459) is N-[2-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide.

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

The canonical SMILES for N-[2-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-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)cc1Cl.

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

The InChIKey is XWJLXYWXEDTFFH-XAHDOWKMSA-N. The full InChI is InChI=1S/C28H34Cl2N8O/c1-15(2)37(16(3)4)19-9-10-23(24(13-19)33-17(5)39)34-35-27-20(14-31)26(28(6,7)8)36-38(27)25-21(29)11-18(32)12-22(25)30/h9-13,15-16H,32H2,1-8H3,(H,33,39)/b35-34+.

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

N-[2-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide has a molecular weight of 569.54 g/mol, XLogP of 7.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide is sourced from PubChem (CID 18335459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).