N-[2-[[1-(2-chloro-4-cyano-5-isocyanophenyl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]acetamide

C32H33ClN10O — CID 21052368

About N-[2-[[1-(2-chloro-4-cyano-5-isocyanophenyl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]acetamide

N-[2-[[1-(2-chloro-4-cyano-5-isocyanophenyl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]acetamide (PubChem CID 21052368) has the molecular formula C32H33ClN10O and a molecular weight of 609.14 g/mol. Its IUPAC name is N-[2-[[1-(2-chloro-4-cyano-5-isocyanophenyl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[1-(2-chloro-4-cyano-5-isocyanophenyl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]acetamide
• PubChem CID: 21052368
• Molecular Formula: C32H33ClN10O
• Molecular Weight: 609.14 g/mol
• Exact Mass: 608.25
• IUPAC Name: N-[2-[[1-(2-chloro-4-cyano-5-isocyanophenyl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]acetamide
• SMILES: [C-]#[N+]c1cc(-n2nc(C)c(C#N)c2/N=N/c2ccc(N(CCC#N)CCCCCCCC)cc2NC(C)=O)c(Cl)cc1C#N
• InChI: InChI=1S/C32H33ClN10O/c1-5-6-7-8-9-10-15-42(16-11-14-34)25-12-13-28(30(18-25)38-23(3)44)39-40-32-26(21-36)22(2)41-43(32)31-19-29(37-4)24(20-35)17-27(31)33/h12-13,17-19H,5-11,15-16H2,1-3H3,(H,38,44)/b40-39+
• InChIKey: BZWXVRPVQZQLKR-XQQUEIPISA-N
• XLogP: 8.58
• TPSA: 150.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.14
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(2-chloro-4-cyano-5-isocyanophenyl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]acetamide?

The IUPAC name of N-[2-[[1-(2-chloro-4-cyano-5-isocyanophenyl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]acetamide (CID 21052368) is N-[2-[[1-(2-chloro-4-cyano-5-isocyanophenyl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]acetamide.

What is the SMILES notation for N-[2-[[1-(2-chloro-4-cyano-5-isocyanophenyl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]acetamide?

The canonical SMILES for N-[2-[[1-(2-chloro-4-cyano-5-isocyanophenyl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]acetamide is [C-]#[N+]c1cc(-n2nc(C)c(C#N)c2/N=N/c2ccc(N(CCC#N)CCCCCCCC)cc2NC(C)=O)c(Cl)cc1C#N.

What is the InChIKey of N-[2-[[1-(2-chloro-4-cyano-5-isocyanophenyl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]acetamide?

The InChIKey is BZWXVRPVQZQLKR-XQQUEIPISA-N. The full InChI is InChI=1S/C32H33ClN10O/c1-5-6-7-8-9-10-15-42(16-11-14-34)25-12-13-28(30(18-25)38-23(3)44)39-40-32-26(21-36)22(2)41-43(32)31-19-29(37-4)24(20-35)17-27(31)33/h12-13,17-19H,5-11,15-16H2,1-3H3,(H,38,44)/b40-39+.

What are the key properties of N-[2-[[1-(2-chloro-4-cyano-5-isocyanophenyl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]acetamide?

N-[2-[[1-(2-chloro-4-cyano-5-isocyanophenyl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]acetamide has a molecular weight of 609.14 g/mol, XLogP of 8.58, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(2-chloro-4-cyano-5-isocyanophenyl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]acetamide is sourced from PubChem (CID 21052368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).