5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid

C24H25N9O4 — CID 71106054

About 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid

5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 71106054) has the molecular formula C24H25N9O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 71106054
• Molecular Formula: C24H25N9O4
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.20
• IUPAC Name: 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
• SMILES: CC(C)c1nn(C)c2c(/N=N/c3c(C#N)cnn3-c3cc(C(=O)O)cc(C(=O)O)c3)c(C(C)(C)C)nn12
• InChI: InChI=1S/C24H25N9O4/c1-12(2)19-30-31(6)21-17(18(24(3,4)5)29-33(19)21)27-28-20-15(10-25)11-26-32(20)16-8-13(22(34)35)7-14(9-16)23(36)37/h7-9,11-12H,1-6H3,(H,34,35)(H,36,37)/b28-27+
• InChIKey: LLXUNKUMWZMWMO-BYYHNAKLSA-N
• XLogP: 4.36
• TPSA: 176.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 71106054) is 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is CC(C)c1nn(C)c2c(/N=N/c3c(C#N)cnn3-c3cc(C(=O)O)cc(C(=O)O)c3)c(C(C)(C)C)nn12.

What is the InChIKey of 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is LLXUNKUMWZMWMO-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H25N9O4/c1-12(2)19-30-31(6)21-17(18(24(3,4)5)29-33(19)21)27-28-20-15(10-25)11-26-32(20)16-8-13(22(34)35)7-14(9-16)23(36)37/h7-9,11-12H,1-6H3,(H,34,35)(H,36,37)/b28-27+.

What are the key properties of 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?

5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 503.52 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(6-tert-butyl-1-methyl-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 71106054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).