4-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid

C19H19N9O3S — CID 135626105

IUPAC4-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid
SMILESCc1nc2c(/N=N/c3c(C#N)cnn3-c3ccc(S(=O)(=O)O)cc3)c(C(C)(C)C)[nH]n2n1
InChIInChI=1S/C19H19N9O3S/c1-11-22-18-15(16(19(2,3)4)26-28(18)25-11)23-24-17-12(9-20)10-21-27(17)13-5-7-14(8-6-13)32(29,30)31/h5-8,10,26H,1-4H3,(H,29,30,31)/b24-23+
InChIKeyHRAUQSAIPCLACJ-WCWDXBQESA-N
MW453.49 g/mol
LogP3.38
Rot. Bonds4

About 4-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid

4-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid (PubChem CID 135626105) has the molecular formula C19H19N9O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is 4-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid
PubChem CID135626105
Molecular FormulaC19H19N9O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC Name4-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid
SMILESCc1nc2c(/N=N/c3c(C#N)cnn3-c3ccc(S(=O)(=O)O)cc3)c(C(C)(C)C)[nH]n2n1
InChIInChI=1S/C19H19N9O3S/c1-11-22-18-15(16(19(2,3)4)26-28(18)25-11)23-24-17-12(9-20)10-21-27(17)13-5-7-14(8-6-13)32(29,30)31/h5-8,10,26H,1-4H3,(H,29,30,31)/b24-23+
InChIKeyHRAUQSAIPCLACJ-WCWDXBQESA-N
XLogP3.38
TPSA166.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid (CID 135626105) is 4-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid is Cc1nc2c(/N=N/c3c(C#N)cnn3-c3ccc(S(=O)(=O)O)cc3)c(C(C)(C)C)[nH]n2n1.
What is the InChIKey of 4-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid?
The InChIKey is HRAUQSAIPCLACJ-WCWDXBQESA-N. The full InChI is InChI=1S/C19H19N9O3S/c1-11-22-18-15(16(19(2,3)4)26-28(18)25-11)23-24-17-12(9-20)10-21-27(17)13-5-7-14(8-6-13)32(29,30)31/h5-8,10,26H,1-4H3,(H,29,30,31)/b24-23+.
What are the key properties of 4-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid?
4-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid has a molecular weight of 453.49 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 135626105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).