2-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid

C20H21N9O6S2 — CID 135626083

IUPAC2-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid
SMILESCc1nc2c(/N=N/c3c(C#N)c(C)nn3-c3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)c(C(C)(C)C)[nH]n2n1
InChIInChI=1S/C20H21N9O6S2/c1-10-13(9-21)18(24-23-16-17(20(3,4)5)27-29-19(16)22-11(2)26-29)28(25-10)14-8-12(36(30,31)32)6-7-15(14)37(33,34)35/h6-8,27H,1-5H3,(H,30,31,32)(H,33,34,35)/b24-23+
InChIKeyRULJCJASJJNOTI-WCWDXBQESA-N
MW547.58 g/mol
LogP2.94
Rot. Bonds5

About 2-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid

2-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid (PubChem CID 135626083) has the molecular formula C20H21N9O6S2 and a molecular weight of 547.58 g/mol. Its IUPAC name is 2-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid
PubChem CID135626083
Molecular FormulaC20H21N9O6S2
Molecular Weight547.58 g/mol
Exact Mass547.11
IUPAC Name2-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid
SMILESCc1nc2c(/N=N/c3c(C#N)c(C)nn3-c3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)c(C(C)(C)C)[nH]n2n1
InChIInChI=1S/C20H21N9O6S2/c1-10-13(9-21)18(24-23-16-17(20(3,4)5)27-29-19(16)22-11(2)26-29)28(25-10)14-8-12(36(30,31)32)6-7-15(14)37(33,34)35/h6-8,27H,1-5H3,(H,30,31,32)(H,33,34,35)/b24-23+
InChIKeyRULJCJASJJNOTI-WCWDXBQESA-N
XLogP2.94
TPSA221.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 2-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid (CID 135626083) is 2-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid is Cc1nc2c(/N=N/c3c(C#N)c(C)nn3-c3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)c(C(C)(C)C)[nH]n2n1.
What is the InChIKey of 2-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid?
The InChIKey is RULJCJASJJNOTI-WCWDXBQESA-N. The full InChI is InChI=1S/C20H21N9O6S2/c1-10-13(9-21)18(24-23-16-17(20(3,4)5)27-29-19(16)22-11(2)26-29)28(25-10)14-8-12(36(30,31)32)6-7-15(14)37(33,34)35/h6-8,27H,1-5H3,(H,30,31,32)(H,33,34,35)/b24-23+.
What are the key properties of 2-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid?
2-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid has a molecular weight of 547.58 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 135626083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).