5-[5-[[6-tert-butyl-1-methyl-2-[4-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid

C29H28N10O6S — CID 59702816

IUPAC5-[5-[[6-tert-butyl-1-methyl-2-[4-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[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(-c3ccc(N(C)S(C)(=O)=O)cc3)n(C)c12
InChIInChI=1S/C29H28N10O6S/c1-29(2,3)23-22(26-36(5)24(35-39(26)34-23)16-8-10-19(11-9-16)37(6)46(7,44)45)32-33-25-21(30-4)15-31-38(25)20-13-17(27(40)41)12-18(14-20)28(42)43/h8-15H,1-3,5-7H3,(H,40,41)(H,42,43)/b33-32+
InChIKeyPUHZEUBQHDFMMD-ULIFNZDWSA-N
MW644.67 g/mol
LogP4.98
Rot. Bonds8

About 5-[5-[[6-tert-butyl-1-methyl-2-[4-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[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-methyl-2-[4-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 59702816) has the molecular formula C29H28N10O6S and a molecular weight of 644.67 g/mol. Its IUPAC name is 5-[5-[[6-tert-butyl-1-methyl-2-[4-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[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-methyl-2-[4-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID59702816
Molecular FormulaC29H28N10O6S
Molecular Weight644.67 g/mol
Exact Mass644.19
IUPAC Name5-[5-[[6-tert-butyl-1-methyl-2-[4-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[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(-c3ccc(N(C)S(C)(=O)=O)cc3)n(C)c12
InChIInChI=1S/C29H28N10O6S/c1-29(2,3)23-22(26-36(5)24(35-39(26)34-23)16-8-10-19(11-9-16)37(6)46(7,44)45)32-33-25-21(30-4)15-31-38(25)20-13-17(27(40)41)12-18(14-20)28(42)43/h8-15H,1-3,5-7H3,(H,40,41)(H,42,43)/b33-32+
InChIKeyPUHZEUBQHDFMMD-ULIFNZDWSA-N
XLogP4.98
TPSA194.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.67
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[6-tert-butyl-1-methyl-2-[4-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[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-methyl-2-[4-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 59702816) is 5-[5-[[6-tert-butyl-1-methyl-2-[4-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[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-methyl-2-[4-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[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-methyl-2-[4-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[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(-c3ccc(N(C)S(C)(=O)=O)cc3)n(C)c12.
What is the InChIKey of 5-[5-[[6-tert-butyl-1-methyl-2-[4-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is PUHZEUBQHDFMMD-ULIFNZDWSA-N. The full InChI is InChI=1S/C29H28N10O6S/c1-29(2,3)23-22(26-36(5)24(35-39(26)34-23)16-8-10-19(11-9-16)37(6)46(7,44)45)32-33-25-21(30-4)15-31-38(25)20-13-17(27(40)41)12-18(14-20)28(42)43/h8-15H,1-3,5-7H3,(H,40,41)(H,42,43)/b33-32+.
What are the key properties of 5-[5-[[6-tert-butyl-1-methyl-2-[4-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[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-methyl-2-[4-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 644.67 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[6-tert-butyl-1-methyl-2-[4-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59702816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).