N-[5-[2-aminoethynyl(octyl)amino]-2-[[4-cyano-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]diazenyl]phenyl]acetamide

C32H38N8O3S — CID 21351255

About N-[5-[2-aminoethynyl(octyl)amino]-2-[[4-cyano-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]diazenyl]phenyl]acetamide

N-[5-[2-aminoethynyl(octyl)amino]-2-[[4-cyano-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]diazenyl]phenyl]acetamide (PubChem CID 21351255) has the molecular formula C32H38N8O3S and a molecular weight of 614.78 g/mol. Its IUPAC name is N-[5-[2-aminoethynyl(octyl)amino]-2-[[4-cyano-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]diazenyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[2-aminoethynyl(octyl)amino]-2-[[4-cyano-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]diazenyl]phenyl]acetamide
• PubChem CID: 21351255
• Molecular Formula: C32H38N8O3S
• Molecular Weight: 614.78 g/mol
• Exact Mass: 614.28
• IUPAC Name: N-[5-[2-aminoethynyl(octyl)amino]-2-[[4-cyano-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]diazenyl]phenyl]acetamide
• SMILES: CCCCCCCCN(C#CN)c1ccc(/N=N/c2c(C#N)c(-c3ccccc3)nn2C2CCS(=O)(=O)C2)c(NC(C)=O)c1
• InChI: InChI=1S/C32H38N8O3S/c1-3-4-5-6-7-11-18-39(19-17-33)26-14-15-29(30(21-26)35-24(2)41)36-37-32-28(22-34)31(25-12-9-8-10-13-25)38-40(32)27-16-20-44(42,43)23-27/h8-10,12-15,21,27H,3-7,11,16,18,20,23,33H2,1-2H3,(H,35,41)/b37-36+
• InChIKey: ZTGAQYRCNJVDDR-BSRQYYOTSA-N
• XLogP: 6.20
• TPSA: 158.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.78
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-aminoethynyl(octyl)amino]-2-[[4-cyano-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]diazenyl]phenyl]acetamide?

The IUPAC name of N-[5-[2-aminoethynyl(octyl)amino]-2-[[4-cyano-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]diazenyl]phenyl]acetamide (CID 21351255) is N-[5-[2-aminoethynyl(octyl)amino]-2-[[4-cyano-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]diazenyl]phenyl]acetamide.

What is the SMILES notation for N-[5-[2-aminoethynyl(octyl)amino]-2-[[4-cyano-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]diazenyl]phenyl]acetamide?

The canonical SMILES for N-[5-[2-aminoethynyl(octyl)amino]-2-[[4-cyano-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]diazenyl]phenyl]acetamide is CCCCCCCCN(C#CN)c1ccc(/N=N/c2c(C#N)c(-c3ccccc3)nn2C2CCS(=O)(=O)C2)c(NC(C)=O)c1.

What is the InChIKey of N-[5-[2-aminoethynyl(octyl)amino]-2-[[4-cyano-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]diazenyl]phenyl]acetamide?

The InChIKey is ZTGAQYRCNJVDDR-BSRQYYOTSA-N. The full InChI is InChI=1S/C32H38N8O3S/c1-3-4-5-6-7-11-18-39(19-17-33)26-14-15-29(30(21-26)35-24(2)41)36-37-32-28(22-34)31(25-12-9-8-10-13-25)38-40(32)27-16-20-44(42,43)23-27/h8-10,12-15,21,27H,3-7,11,16,18,20,23,33H2,1-2H3,(H,35,41)/b37-36+.

What are the key properties of N-[5-[2-aminoethynyl(octyl)amino]-2-[[4-cyano-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]diazenyl]phenyl]acetamide?

N-[5-[2-aminoethynyl(octyl)amino]-2-[[4-cyano-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]diazenyl]phenyl]acetamide has a molecular weight of 614.78 g/mol, XLogP of 6.20, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-aminoethynyl(octyl)amino]-2-[[4-cyano-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]diazenyl]phenyl]acetamide is sourced from PubChem (CID 21351255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).