4-[[3-tert-butyl-4-[[4-cyano-1-(5-sulfino-2-sulfophenyl)pyrazol-5-yl]diazenyl]-1-phenylpyrazol-5-yl]amino]-4-oxobutanoic acid

C27H26N8O8S2 — CID 143231687

About 4-[[3-tert-butyl-4-[[4-cyano-1-(5-sulfino-2-sulfophenyl)pyrazol-5-yl]diazenyl]-1-phenylpyrazol-5-yl]amino]-4-oxobutanoic acid

4-[[3-tert-butyl-4-[[4-cyano-1-(5-sulfino-2-sulfophenyl)pyrazol-5-yl]diazenyl]-1-phenylpyrazol-5-yl]amino]-4-oxobutanoic acid (PubChem CID 143231687) has the molecular formula C27H26N8O8S2 and a molecular weight of 654.69 g/mol. Its IUPAC name is 4-[[3-tert-butyl-4-[[4-cyano-1-(5-sulfino-2-sulfophenyl)pyrazol-5-yl]diazenyl]-1-phenylpyrazol-5-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-tert-butyl-4-[[4-cyano-1-(5-sulfino-2-sulfophenyl)pyrazol-5-yl]diazenyl]-1-phenylpyrazol-5-yl]amino]-4-oxobutanoic acid
• PubChem CID: 143231687
• Molecular Formula: C27H26N8O8S2
• Molecular Weight: 654.69 g/mol
• Exact Mass: 654.13
• IUPAC Name: 4-[[3-tert-butyl-4-[[4-cyano-1-(5-sulfino-2-sulfophenyl)pyrazol-5-yl]diazenyl]-1-phenylpyrazol-5-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)(C)c1nn(-c2ccccc2)c(NC(=O)CCC(=O)O)c1/N=N/c1c(C#N)cnn1-c1cc(S(=O)O)ccc1S(=O)(=O)O
• InChI: InChI=1S/C27H26N8O8S2/c1-27(2,3)24-23(26(30-21(36)11-12-22(37)38)34(33-24)17-7-5-4-6-8-17)31-32-25-16(14-28)15-29-35(25)19-13-18(44(39)40)9-10-20(19)45(41,42)43/h4-10,13,15H,11-12H2,1-3H3,(H,30,36)(H,37,38)(H,39,40)(H,41,42,43)/b32-31+
• InChIKey: MSEWHLKKKGBCOU-QNEJGDQOSA-N
• XLogP: 4.27
• TPSA: 242.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.69
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-tert-butyl-4-[[4-cyano-1-(5-sulfino-2-sulfophenyl)pyrazol-5-yl]diazenyl]-1-phenylpyrazol-5-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[3-tert-butyl-4-[[4-cyano-1-(5-sulfino-2-sulfophenyl)pyrazol-5-yl]diazenyl]-1-phenylpyrazol-5-yl]amino]-4-oxobutanoic acid (CID 143231687) is 4-[[3-tert-butyl-4-[[4-cyano-1-(5-sulfino-2-sulfophenyl)pyrazol-5-yl]diazenyl]-1-phenylpyrazol-5-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3-tert-butyl-4-[[4-cyano-1-(5-sulfino-2-sulfophenyl)pyrazol-5-yl]diazenyl]-1-phenylpyrazol-5-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[3-tert-butyl-4-[[4-cyano-1-(5-sulfino-2-sulfophenyl)pyrazol-5-yl]diazenyl]-1-phenylpyrazol-5-yl]amino]-4-oxobutanoic acid is CC(C)(C)c1nn(-c2ccccc2)c(NC(=O)CCC(=O)O)c1/N=N/c1c(C#N)cnn1-c1cc(S(=O)O)ccc1S(=O)(=O)O.

What is the InChIKey of 4-[[3-tert-butyl-4-[[4-cyano-1-(5-sulfino-2-sulfophenyl)pyrazol-5-yl]diazenyl]-1-phenylpyrazol-5-yl]amino]-4-oxobutanoic acid?

The InChIKey is MSEWHLKKKGBCOU-QNEJGDQOSA-N. The full InChI is InChI=1S/C27H26N8O8S2/c1-27(2,3)24-23(26(30-21(36)11-12-22(37)38)34(33-24)17-7-5-4-6-8-17)31-32-25-16(14-28)15-29-35(25)19-13-18(44(39)40)9-10-20(19)45(41,42)43/h4-10,13,15H,11-12H2,1-3H3,(H,30,36)(H,37,38)(H,39,40)(H,41,42,43)/b32-31+.

What are the key properties of 4-[[3-tert-butyl-4-[[4-cyano-1-(5-sulfino-2-sulfophenyl)pyrazol-5-yl]diazenyl]-1-phenylpyrazol-5-yl]amino]-4-oxobutanoic acid?

4-[[3-tert-butyl-4-[[4-cyano-1-(5-sulfino-2-sulfophenyl)pyrazol-5-yl]diazenyl]-1-phenylpyrazol-5-yl]amino]-4-oxobutanoic acid has a molecular weight of 654.69 g/mol, XLogP of 4.27, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-tert-butyl-4-[[4-cyano-1-(5-sulfino-2-sulfophenyl)pyrazol-5-yl]diazenyl]-1-phenylpyrazol-5-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 143231687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).