2-[3-[(5-acetamido-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3,4-dihydropyrazol-2-yl]benzene-1,4-disulfonic acid

C25H26N8O7S2 — CID 136638541

About 2-[3-[(5-acetamido-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3,4-dihydropyrazol-2-yl]benzene-1,4-disulfonic acid

2-[3-[(5-acetamido-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3,4-dihydropyrazol-2-yl]benzene-1,4-disulfonic acid (PubChem CID 136638541) has the molecular formula C25H26N8O7S2 and a molecular weight of 614.67 g/mol. Its IUPAC name is 2-[3-[(5-acetamido-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3,4-dihydropyrazol-2-yl]benzene-1,4-disulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[(5-acetamido-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3,4-dihydropyrazol-2-yl]benzene-1,4-disulfonic acid
• PubChem CID: 136638541
• Molecular Formula: C25H26N8O7S2
• Molecular Weight: 614.67 g/mol
• Exact Mass: 614.14
• IUPAC Name: 2-[3-[(5-acetamido-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3,4-dihydropyrazol-2-yl]benzene-1,4-disulfonic acid
• SMILES: CC(=O)Nc1c(/N=N/C2C(C#N)C=NN2c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(C(C)(C)C)nn1-c1ccccc1
• InChI: InChI=1S/C25H26N8O7S2/c1-15(34)28-24-21(22(25(2,3)4)31-32(24)17-8-6-5-7-9-17)29-30-23-16(13-26)14-27-33(23)19-12-18(41(35,36)37)10-11-20(19)42(38,39)40/h5-12,14,16,23H,1-4H3,(H,28,34)(H,35,36,37)(H,38,39,40)/b30-29+
• InChIKey: IBBYHHMSSFFUSX-QVIHXGFCSA-N
• XLogP: 3.68
• TPSA: 219.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.67
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-acetamido-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3,4-dihydropyrazol-2-yl]benzene-1,4-disulfonic acid?

The IUPAC name of 2-[3-[(5-acetamido-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3,4-dihydropyrazol-2-yl]benzene-1,4-disulfonic acid (CID 136638541) is 2-[3-[(5-acetamido-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3,4-dihydropyrazol-2-yl]benzene-1,4-disulfonic acid.

What is the SMILES notation for 2-[3-[(5-acetamido-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3,4-dihydropyrazol-2-yl]benzene-1,4-disulfonic acid?

The canonical SMILES for 2-[3-[(5-acetamido-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3,4-dihydropyrazol-2-yl]benzene-1,4-disulfonic acid is CC(=O)Nc1c(/N=N/C2C(C#N)C=NN2c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(C(C)(C)C)nn1-c1ccccc1.

What is the InChIKey of 2-[3-[(5-acetamido-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3,4-dihydropyrazol-2-yl]benzene-1,4-disulfonic acid?

The InChIKey is IBBYHHMSSFFUSX-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H26N8O7S2/c1-15(34)28-24-21(22(25(2,3)4)31-32(24)17-8-6-5-7-9-17)29-30-23-16(13-26)14-27-33(23)19-12-18(41(35,36)37)10-11-20(19)42(38,39)40/h5-12,14,16,23H,1-4H3,(H,28,34)(H,35,36,37)(H,38,39,40)/b30-29+.

What are the key properties of 2-[3-[(5-acetamido-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3,4-dihydropyrazol-2-yl]benzene-1,4-disulfonic acid?

2-[3-[(5-acetamido-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3,4-dihydropyrazol-2-yl]benzene-1,4-disulfonic acid has a molecular weight of 614.67 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5-acetamido-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3,4-dihydropyrazol-2-yl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 136638541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).