1-[5-[2-aminoethynyl(octyl)amino]-2-[[1-(2-chloro-4,5-dicyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]phenyl]-3-methylurea

C36H34ClN11O — CID 21351139

About 1-[5-[2-aminoethynyl(octyl)amino]-2-[[1-(2-chloro-4,5-dicyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]phenyl]-3-methylurea

1-[5-[2-aminoethynyl(octyl)amino]-2-[[1-(2-chloro-4,5-dicyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]phenyl]-3-methylurea (PubChem CID 21351139) has the molecular formula C36H34ClN11O and a molecular weight of 672.20 g/mol. Its IUPAC name is 1-[5-[2-aminoethynyl(octyl)amino]-2-[[1-(2-chloro-4,5-dicyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]phenyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[5-[2-aminoethynyl(octyl)amino]-2-[[1-(2-chloro-4,5-dicyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]phenyl]-3-methylurea
• PubChem CID: 21351139
• Molecular Formula: C36H34ClN11O
• Molecular Weight: 672.20 g/mol
• Exact Mass: 671.26
• IUPAC Name: 1-[5-[2-aminoethynyl(octyl)amino]-2-[[1-(2-chloro-4,5-dicyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]phenyl]-3-methylurea
• SMILES: CCCCCCCCN(C#CN)c1ccc(/N=N/c2c(C#N)c(-c3ccccc3)nn2-c2cc(C#N)c(C#N)cc2Cl)c(NC(=O)NC)c1
• InChI: InChI=1S/C36H34ClN11O/c1-3-4-5-6-7-11-17-47(18-16-38)28-14-15-31(32(21-28)43-36(49)42-2)44-45-35-29(24-41)34(25-12-9-8-10-13-25)46-48(35)33-20-27(23-40)26(22-39)19-30(33)37/h8-10,12-15,19-21H,3-7,11,17,38H2,1-2H3,(H2,42,43,49)/b45-44+
• InChIKey: SBONJOVZYDWQTO-JQOKOOLQSA-N
• XLogP: 8.02
• TPSA: 184.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.20
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	3
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 1-[5-[2-aminoethynyl(octyl)amino]-2-[[1-(2-chloro-4,5-dicyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]phenyl]-3-methylurea?

The IUPAC name of 1-[5-[2-aminoethynyl(octyl)amino]-2-[[1-(2-chloro-4,5-dicyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]phenyl]-3-methylurea (CID 21351139) is 1-[5-[2-aminoethynyl(octyl)amino]-2-[[1-(2-chloro-4,5-dicyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]phenyl]-3-methylurea.

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

The canonical SMILES for 1-[5-[2-aminoethynyl(octyl)amino]-2-[[1-(2-chloro-4,5-dicyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]phenyl]-3-methylurea is CCCCCCCCN(C#CN)c1ccc(/N=N/c2c(C#N)c(-c3ccccc3)nn2-c2cc(C#N)c(C#N)cc2Cl)c(NC(=O)NC)c1.

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

The InChIKey is SBONJOVZYDWQTO-JQOKOOLQSA-N. The full InChI is InChI=1S/C36H34ClN11O/c1-3-4-5-6-7-11-17-47(18-16-38)28-14-15-31(32(21-28)43-36(49)42-2)44-45-35-29(24-41)34(25-12-9-8-10-13-25)46-48(35)33-20-27(23-40)26(22-39)19-30(33)37/h8-10,12-15,19-21H,3-7,11,17,38H2,1-2H3,(H2,42,43,49)/b45-44+.

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

1-[5-[2-aminoethynyl(octyl)amino]-2-[[1-(2-chloro-4,5-dicyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]phenyl]-3-methylurea has a molecular weight of 672.20 g/mol, XLogP of 8.02, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-aminoethynyl(octyl)amino]-2-[[1-(2-chloro-4,5-dicyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]phenyl]-3-methylurea is sourced from PubChem (CID 21351139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).