5-[5-[(6-tert-butyl-1,2-dimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid

C22H21N9O4 — CID 71106279

IUPAC5-[5-[(6-tert-butyl-1,2-dimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESCc1nn2nc(C(C)(C)C)c(/N=N/c3c(C#N)cnn3-c3cc(C(=O)O)cc(C(=O)O)c3)c2n1C
InChIInChI=1S/C22H21N9O4/c1-11-27-31-19(29(11)5)16(17(28-31)22(2,3)4)25-26-18-14(9-23)10-24-30(18)15-7-12(20(32)33)6-13(8-15)21(34)35/h6-8,10H,1-5H3,(H,32,33)(H,34,35)/b26-25+
InChIKeyQKMVGBPMSOHKOT-OCEACIFDSA-N
MW475.47 g/mol
LogP3.54
Rot. Bonds5

About 5-[5-[(6-tert-butyl-1,2-dimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid

5-[5-[(6-tert-butyl-1,2-dimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 71106279) has the molecular formula C22H21N9O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is 5-[5-[(6-tert-butyl-1,2-dimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-[(6-tert-butyl-1,2-dimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID71106279
Molecular FormulaC22H21N9O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name5-[5-[(6-tert-butyl-1,2-dimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESCc1nn2nc(C(C)(C)C)c(/N=N/c3c(C#N)cnn3-c3cc(C(=O)O)cc(C(=O)O)c3)c2n1C
InChIInChI=1S/C22H21N9O4/c1-11-27-31-19(29(11)5)16(17(28-31)22(2,3)4)25-26-18-14(9-23)10-24-30(18)15-7-12(20(32)33)6-13(8-15)21(34)35/h6-8,10H,1-5H3,(H,32,33)(H,34,35)/b26-25+
InChIKeyQKMVGBPMSOHKOT-OCEACIFDSA-N
XLogP3.54
TPSA176.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[5-[(6-tert-butyl-1,2-dimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(6-tert-butyl-1,2-dimethylpyrazolo[1,5-b][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-1,2-dimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 71106279) is 5-[5-[(6-tert-butyl-1,2-dimethylpyrazolo[1,5-b][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-1,2-dimethylpyrazolo[1,5-b][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-1,2-dimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is Cc1nn2nc(C(C)(C)C)c(/N=N/c3c(C#N)cnn3-c3cc(C(=O)O)cc(C(=O)O)c3)c2n1C.
What is the InChIKey of 5-[5-[(6-tert-butyl-1,2-dimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is QKMVGBPMSOHKOT-OCEACIFDSA-N. The full InChI is InChI=1S/C22H21N9O4/c1-11-27-31-19(29(11)5)16(17(28-31)22(2,3)4)25-26-18-14(9-23)10-24-30(18)15-7-12(20(32)33)6-13(8-15)21(34)35/h6-8,10H,1-5H3,(H,32,33)(H,34,35)/b26-25+.
What are the key properties of 5-[5-[(6-tert-butyl-1,2-dimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
5-[5-[(6-tert-butyl-1,2-dimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 475.47 g/mol, XLogP of 3.54, 5 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-1,2-dimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 71106279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).