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

C22H21N9O4 — CID 59702845

IUPAC5-[5-[(6-tert-butyl-1,2-dimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILES[C-]#[N+]c1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C(C)(C)C)nn2nc(C)n(C)c12
InChIInChI=1S/C22H21N9O4/c1-11-27-31-19(29(11)6)16(17(28-31)22(2,3)4)25-26-18-15(23-5)10-24-30(18)14-8-12(20(32)33)7-13(9-14)21(34)35/h7-10H,1-4,6H3,(H,32,33)(H,34,35)/b26-25+
InChIKeyJXOCQEOCUAHJQB-OCEACIFDSA-N
MW475.47 g/mol
LogP4.22
Rot. Bonds5

About 5-[5-[(6-tert-butyl-1,2-dimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-isocyanopyrazol-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-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 59702845) 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-isocyanopyrazol-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-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID59702845
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-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILES[C-]#[N+]c1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C(C)(C)C)nn2nc(C)n(C)c12
InChIInChI=1S/C22H21N9O4/c1-11-27-31-19(29(11)6)16(17(28-31)22(2,3)4)25-26-18-15(23-5)10-24-30(18)14-8-12(20(32)33)7-13(9-14)21(34)35/h7-10H,1-4,6H3,(H,32,33)(H,34,35)/b26-25+
InChIKeyJXOCQEOCUAHJQB-OCEACIFDSA-N
XLogP4.22
TPSA156.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-isocyanopyrazol-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-isocyanopyrazol-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-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 59702845) is 5-[5-[(6-tert-butyl-1,2-dimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-isocyanopyrazol-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-isocyanopyrazol-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-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is [C-]#[N+]c1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C(C)(C)C)nn2nc(C)n(C)c12.
What is the InChIKey of 5-[5-[(6-tert-butyl-1,2-dimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is JXOCQEOCUAHJQB-OCEACIFDSA-N. The full InChI is InChI=1S/C22H21N9O4/c1-11-27-31-19(29(11)6)16(17(28-31)22(2,3)4)25-26-18-15(23-5)10-24-30(18)14-8-12(20(32)33)7-13(9-14)21(34)35/h7-10H,1-4,6H3,(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-isocyanopyrazol-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-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 475.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 10 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-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59702845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).