N-[4-[5-[[2-acetamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-3,5-dichlorophenyl]acetamide

C35H30Cl2N8O2 — CID 23385960

About N-[4-[5-[[2-acetamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-3,5-dichlorophenyl]acetamide

N-[4-[5-[[2-acetamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-3,5-dichlorophenyl]acetamide (PubChem CID 23385960) has the molecular formula C35H30Cl2N8O2 and a molecular weight of 665.59 g/mol. Its IUPAC name is N-[4-[5-[[2-acetamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-3,5-dichlorophenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[5-[[2-acetamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-3,5-dichlorophenyl]acetamide
• PubChem CID: 23385960
• Molecular Formula: C35H30Cl2N8O2
• Molecular Weight: 665.59 g/mol
• Exact Mass: 664.19
• IUPAC Name: N-[4-[5-[[2-acetamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-3,5-dichlorophenyl]acetamide
• SMILES: CC(=O)Nc1cc(Cl)c(-n2nc(C)c(C#N)c2/N=N/c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2NC(C)=O)c(Cl)c1
• InChI: InChI=1S/C35H30Cl2N8O2/c1-20-6-10-26(11-7-20)44(27-12-8-21(2)9-13-27)28-14-15-32(33(18-28)40-24(5)47)41-42-35-29(19-38)22(3)43-45(35)34-30(36)16-25(17-31(34)37)39-23(4)46/h6-18H,1-5H3,(H,39,46)(H,40,47)/b42-41+
• InChIKey: IGWDTTLMTGKUQE-WQVHNPAPSA-N
• XLogP: 9.78
• TPSA: 127.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.59
LogP ≤ 5	9.78
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': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[2-acetamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-3,5-dichlorophenyl]acetamide?

The IUPAC name of N-[4-[5-[[2-acetamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-3,5-dichlorophenyl]acetamide (CID 23385960) is N-[4-[5-[[2-acetamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-3,5-dichlorophenyl]acetamide.

What is the SMILES notation for N-[4-[5-[[2-acetamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-3,5-dichlorophenyl]acetamide?

The canonical SMILES for N-[4-[5-[[2-acetamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-3,5-dichlorophenyl]acetamide is CC(=O)Nc1cc(Cl)c(-n2nc(C)c(C#N)c2/N=N/c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2NC(C)=O)c(Cl)c1.

What is the InChIKey of N-[4-[5-[[2-acetamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-3,5-dichlorophenyl]acetamide?

The InChIKey is IGWDTTLMTGKUQE-WQVHNPAPSA-N. The full InChI is InChI=1S/C35H30Cl2N8O2/c1-20-6-10-26(11-7-20)44(27-12-8-21(2)9-13-27)28-14-15-32(33(18-28)40-24(5)47)41-42-35-29(19-38)22(3)43-45(35)34-30(36)16-25(17-31(34)37)39-23(4)46/h6-18H,1-5H3,(H,39,46)(H,40,47)/b42-41+.

What are the key properties of N-[4-[5-[[2-acetamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-3,5-dichlorophenyl]acetamide?

N-[4-[5-[[2-acetamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-3,5-dichlorophenyl]acetamide has a molecular weight of 665.59 g/mol, XLogP of 9.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[[2-acetamido-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-3,5-dichlorophenyl]acetamide is sourced from PubChem (CID 23385960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).