4-[5-[(2,6-ditert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid

C24H28N8O6S — CID 135626022

IUPAC4-[5-[(2,6-ditert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)c1nc2c(/N=N/c3c(S(C)(=O)=O)cnn3-c3ccc(C(=O)O)cc3C(=O)O)c(C(C)(C)C)[nH]n2n1
InChIInChI=1S/C24H28N8O6S/c1-23(2,3)17-16(19-26-22(24(4,5)6)30-32(19)29-17)27-28-18-15(39(7,37)38)11-25-31(18)14-9-8-12(20(33)34)10-13(14)21(35)36/h8-11,29H,1-7H3,(H,33,34)(H,35,36)/b28-27+
InChIKeyDFINNRWHKBMQRB-BYYHNAKLSA-N
MW556.61 g/mol
LogP4.05
Rot. Bonds6

About 4-[5-[(2,6-ditert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid

4-[5-[(2,6-ditert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 135626022) has the molecular formula C24H28N8O6S and a molecular weight of 556.61 g/mol. Its IUPAC name is 4-[5-[(2,6-ditert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[5-[(2,6-ditert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID135626022
Molecular FormulaC24H28N8O6S
Molecular Weight556.61 g/mol
Exact Mass556.19
IUPAC Name4-[5-[(2,6-ditert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)c1nc2c(/N=N/c3c(S(C)(=O)=O)cnn3-c3ccc(C(=O)O)cc3C(=O)O)c(C(C)(C)C)[nH]n2n1
InChIInChI=1S/C24H28N8O6S/c1-23(2,3)17-16(19-26-22(24(4,5)6)30-32(19)29-17)27-28-18-15(39(7,37)38)11-25-31(18)14-9-8-12(20(33)34)10-13(14)21(35)36/h8-11,29H,1-7H3,(H,33,34)(H,35,36)/b28-27+
InChIKeyDFINNRWHKBMQRB-BYYHNAKLSA-N
XLogP4.05
TPSA197.26 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 4-[5-[(2,6-ditert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[5-[(2,6-ditert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 135626022) is 4-[5-[(2,6-ditert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[5-[(2,6-ditert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[5-[(2,6-ditert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid is CC(C)(C)c1nc2c(/N=N/c3c(S(C)(=O)=O)cnn3-c3ccc(C(=O)O)cc3C(=O)O)c(C(C)(C)C)[nH]n2n1.
What is the InChIKey of 4-[5-[(2,6-ditert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is DFINNRWHKBMQRB-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H28N8O6S/c1-23(2,3)17-16(19-26-22(24(4,5)6)30-32(19)29-17)27-28-18-15(39(7,37)38)11-25-31(18)14-9-8-12(20(33)34)10-13(14)21(35)36/h8-11,29H,1-7H3,(H,33,34)(H,35,36)/b28-27+.
What are the key properties of 4-[5-[(2,6-ditert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?
4-[5-[(2,6-ditert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 556.61 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,6-ditert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 135626022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).