5-[5-[[5-amino-1-[2-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid

C55H40N26O12S3 — CID 59601376

About 5-[5-[[5-amino-1-[2-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid

5-[5-[[5-amino-1-[2-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 59601376) has the molecular formula C55H40N26O12S3 and a molecular weight of 1353.30 g/mol. Its IUPAC name is 5-[5-[[5-amino-1-[2-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[[5-amino-1-[2-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 59601376
• Molecular Formula: C55H40N26O12S3
• Molecular Weight: 1353.30 g/mol
• Exact Mass: 1352.25
• IUPAC Name: 5-[5-[[5-amino-1-[2-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid
• SMILES: [C-]#[N+]c1c(SC)nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C#N)c(SC)nn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)nc(-n3nc(C)c(/N=N/c4c(C#N)c(SC)nn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c1N
• InChI: InChI=1S/C55H40N26O12S3/c1-20-36(64-67-43-32(18-56)46(94-5)73-76(43)29-11-23(49(82)83)8-24(12-29)50(84)85)40(58)79(70-20)34-17-35(80-41(59)37(21(2)71-80)66-69-45-39(61-4)48(96-7)75-78(45)31-15-27(53(90)91)10-28(16-31)54(92)93)63-55(62-34)81-42(60)38(22(3)72-81)65-68-44-33(19-57)47(95-6)74-77(44)30-13-25(51(86)87)9-26(14-30)52(88)89/h8-17H,58-60H2,1-3,5-7H3,(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)/b67-64+,68-65+,69-66+
• InChIKey: FMSKSFSIJLSBBI-DNQNZXESSA-N
• XLogP: 9.16
• TPSA: 560.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 21
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1353.30
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

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 5-[5-[[5-amino-1-[2-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[5-[[5-amino-1-[2-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 59601376) is 5-[5-[[5-amino-1-[2-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[5-[[5-amino-1-[2-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[5-[[5-amino-1-[2-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid is [C-]#[N+]c1c(SC)nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C#N)c(SC)nn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)nc(-n3nc(C)c(/N=N/c4c(C#N)c(SC)nn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c1N.

What is the InChIKey of 5-[5-[[5-amino-1-[2-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is FMSKSFSIJLSBBI-DNQNZXESSA-N. The full InChI is InChI=1S/C55H40N26O12S3/c1-20-36(64-67-43-32(18-56)46(94-5)73-76(43)29-11-23(49(82)83)8-24(12-29)50(84)85)40(58)79(70-20)34-17-35(80-41(59)37(21(2)71-80)66-69-45-39(61-4)48(96-7)75-78(45)31-15-27(53(90)91)10-28(16-31)54(92)93)63-55(62-34)81-42(60)38(22(3)72-81)65-68-44-33(19-57)47(95-6)74-77(44)30-13-25(51(86)87)9-26(14-30)52(88)89/h8-17H,58-60H2,1-3,5-7H3,(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)/b67-64+,68-65+,69-66+.

What are the key properties of 5-[5-[[5-amino-1-[2-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?

5-[5-[[5-amino-1-[2-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 1353.30 g/mol, XLogP of 9.16, 21 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[5-amino-1-[2-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59601376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).