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

C21H19N9O4 — CID 135964236

IUPAC5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESCc1nnc2c(/N=N/c3c(C#N)cnn3-c3cc(C(=O)O)cc(C(=O)O)c3)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C21H19N9O4/c1-10-24-27-18-15(16(21(2,3)4)28-29(10)18)25-26-17-13(8-22)9-23-30(17)14-6-11(19(31)32)5-12(7-14)20(33)34/h5-7,9,28H,1-4H3,(H,31,32)(H,33,34)/b26-25+
InChIKeyHNKLIPQASNFBSI-OCEACIFDSA-N
MW461.44 g/mol
LogP3.53
Rot. Bonds5

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

5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 135964236) has the molecular formula C21H19N9O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is 5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID135964236
Molecular FormulaC21H19N9O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC Name5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESCc1nnc2c(/N=N/c3c(C#N)cnn3-c3cc(C(=O)O)cc(C(=O)O)c3)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C21H19N9O4/c1-10-24-27-18-15(16(21(2,3)4)28-29(10)18)25-26-17-13(8-22)9-23-30(17)14-6-11(19(31)32)5-12(7-14)20(33)34/h5-7,9,28H,1-4H3,(H,31,32)(H,33,34)/b26-25+
InChIKeyHNKLIPQASNFBSI-OCEACIFDSA-N
XLogP3.53
TPSA186.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[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-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 135964236) is 5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[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-3-methyl-5H-pyrazolo[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-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is Cc1nnc2c(/N=N/c3c(C#N)cnn3-c3cc(C(=O)O)cc(C(=O)O)c3)c(C(C)(C)C)[nH]n12.
What is the InChIKey of 5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is HNKLIPQASNFBSI-OCEACIFDSA-N. The full InChI is InChI=1S/C21H19N9O4/c1-10-24-27-18-15(16(21(2,3)4)28-29(10)18)25-26-17-13(8-22)9-23-30(17)14-6-11(19(31)32)5-12(7-14)20(33)34/h5-7,9,28H,1-4H3,(H,31,32)(H,33,34)/b26-25+.
What are the key properties of 5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 461.44 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 135964236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).