2-[5-[[3-tert-butyl-1-phenyl-5-(4-sulfobutylamino)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid

C27H30N8O9S3 — CID 136638529

About 2-[5-[[3-tert-butyl-1-phenyl-5-(4-sulfobutylamino)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid

2-[5-[[3-tert-butyl-1-phenyl-5-(4-sulfobutylamino)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid (PubChem CID 136638529) has the molecular formula C27H30N8O9S3 and a molecular weight of 706.79 g/mol. Its IUPAC name is 2-[5-[[3-tert-butyl-1-phenyl-5-(4-sulfobutylamino)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid.

Molecular Properties

• Compound Name: 2-[5-[[3-tert-butyl-1-phenyl-5-(4-sulfobutylamino)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid
• PubChem CID: 136638529
• Molecular Formula: C27H30N8O9S3
• Molecular Weight: 706.79 g/mol
• Exact Mass: 706.13
• IUPAC Name: 2-[5-[[3-tert-butyl-1-phenyl-5-(4-sulfobutylamino)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid
• SMILES: CC(C)(C)c1nn(-c2ccccc2)c(NCCCCS(=O)(=O)O)c1/N=N/c1c(C#N)cnn1-c1cc(S(=O)(=O)O)ccc1S(=O)(=O)O
• InChI: InChI=1S/C27H30N8O9S3/c1-27(2,3)24-23(26(29-13-7-8-14-45(36,37)38)34(33-24)19-9-5-4-6-10-19)31-32-25-18(16-28)17-30-35(25)21-15-20(46(39,40)41)11-12-22(21)47(42,43)44/h4-6,9-12,15,17,29H,7-8,13-14H2,1-3H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)/b32-31+
• InChIKey: GZDOGOKARUYDQR-QNEJGDQOSA-N
• XLogP: 4.22
• TPSA: 259.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.79
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-tert-butyl-1-phenyl-5-(4-sulfobutylamino)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid?

The IUPAC name of 2-[5-[[3-tert-butyl-1-phenyl-5-(4-sulfobutylamino)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid (CID 136638529) is 2-[5-[[3-tert-butyl-1-phenyl-5-(4-sulfobutylamino)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid.

What is the SMILES notation for 2-[5-[[3-tert-butyl-1-phenyl-5-(4-sulfobutylamino)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid?

The canonical SMILES for 2-[5-[[3-tert-butyl-1-phenyl-5-(4-sulfobutylamino)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid is CC(C)(C)c1nn(-c2ccccc2)c(NCCCCS(=O)(=O)O)c1/N=N/c1c(C#N)cnn1-c1cc(S(=O)(=O)O)ccc1S(=O)(=O)O.

What is the InChIKey of 2-[5-[[3-tert-butyl-1-phenyl-5-(4-sulfobutylamino)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid?

The InChIKey is GZDOGOKARUYDQR-QNEJGDQOSA-N. The full InChI is InChI=1S/C27H30N8O9S3/c1-27(2,3)24-23(26(29-13-7-8-14-45(36,37)38)34(33-24)19-9-5-4-6-10-19)31-32-25-18(16-28)17-30-35(25)21-15-20(46(39,40)41)11-12-22(21)47(42,43)44/h4-6,9-12,15,17,29H,7-8,13-14H2,1-3H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)/b32-31+.

What are the key properties of 2-[5-[[3-tert-butyl-1-phenyl-5-(4-sulfobutylamino)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid?

2-[5-[[3-tert-butyl-1-phenyl-5-(4-sulfobutylamino)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid has a molecular weight of 706.79 g/mol, XLogP of 4.22, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3-tert-butyl-1-phenyl-5-(4-sulfobutylamino)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 136638529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).