N-[2-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-5-[N-(2-cyanoethyl)-3-fluoroanilino]phenyl]acetamide

C31H20FN11O — CID 23385967

About N-[2-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-5-[N-(2-cyanoethyl)-3-fluoroanilino]phenyl]acetamide

N-[2-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-5-[N-(2-cyanoethyl)-3-fluoroanilino]phenyl]acetamide (PubChem CID 23385967) has the molecular formula C31H20FN11O and a molecular weight of 581.58 g/mol. Its IUPAC name is N-[2-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-5-[N-(2-cyanoethyl)-3-fluoroanilino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-5-[N-(2-cyanoethyl)-3-fluoroanilino]phenyl]acetamide
• PubChem CID: 23385967
• Molecular Formula: C31H20FN11O
• Molecular Weight: 581.58 g/mol
• Exact Mass: 581.18
• IUPAC Name: N-[2-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-5-[N-(2-cyanoethyl)-3-fluoroanilino]phenyl]acetamide
• SMILES: [C-]#[N+]c1cc(C#N)c(C#N)cc1-n1nc(C)c(C#N)c1/N=N/c1ccc(N(CCC#N)c2cccc(F)c2)cc1NC(C)=O
• InChI: InChI=1S/C31H20FN11O/c1-19-26(18-36)31(43(41-19)30-13-22(17-35)21(16-34)12-29(30)37-3)40-39-27-9-8-25(15-28(27)38-20(2)44)42(11-5-10-33)24-7-4-6-23(32)14-24/h4,6-9,12-15H,5,11H2,1-2H3,(H,38,44)/b40-39+
• InChIKey: WJSNKWVFBTUGKI-XQQUEIPISA-N
• XLogP: 6.91
• TPSA: 174.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.58
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-5-[N-(2-cyanoethyl)-3-fluoroanilino]phenyl]acetamide?

The IUPAC name of N-[2-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-5-[N-(2-cyanoethyl)-3-fluoroanilino]phenyl]acetamide (CID 23385967) is N-[2-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-5-[N-(2-cyanoethyl)-3-fluoroanilino]phenyl]acetamide.

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

The canonical SMILES for N-[2-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-5-[N-(2-cyanoethyl)-3-fluoroanilino]phenyl]acetamide is [C-]#[N+]c1cc(C#N)c(C#N)cc1-n1nc(C)c(C#N)c1/N=N/c1ccc(N(CCC#N)c2cccc(F)c2)cc1NC(C)=O.

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

The InChIKey is WJSNKWVFBTUGKI-XQQUEIPISA-N. The full InChI is InChI=1S/C31H20FN11O/c1-19-26(18-36)31(43(41-19)30-13-22(17-35)21(16-34)12-29(30)37-3)40-39-27-9-8-25(15-28(27)38-20(2)44)42(11-5-10-33)24-7-4-6-23(32)14-24/h4,6-9,12-15H,5,11H2,1-2H3,(H,38,44)/b40-39+.

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

N-[2-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-5-[N-(2-cyanoethyl)-3-fluoroanilino]phenyl]acetamide has a molecular weight of 581.58 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]-5-[N-(2-cyanoethyl)-3-fluoroanilino]phenyl]acetamide is sourced from PubChem (CID 23385967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).