tetrapotassium;5-[5-[[5-amino-3-tert-butyl-1-(4,6-dioxido-1,3,5-triazin-2-yl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate

C22H15K4N11O6 — CID 135964232

IUPACtetrapotassium;5-[5-[[5-amino-3-tert-butyl-1-(4,6-dioxido-1,3,5-triazin-2-yl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate
SMILESCC(C)(C)c1nn(-c2nc([O-])nc([O-])n2)c(N)c1/N=N/c1c(C#N)cnn1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1.[K+].[K+].[K+].[K+]
InChIInChI=1S/C22H19N11O6.4K/c1-22(2,3)14-13(15(24)33(31-14)19-26-20(38)28-21(39)27-19)29-30-16-11(7-23)8-25-32(16)12-5-9(17(34)35)4-10(6-12)18(36)37;;;;/h4-6,8H,24H2,1-3H3,(H,34,35)(H,36,37)(H2,26,27,28,38,39);;;;/q;4*+1/p-4/b30-29+;;;;
InChIKeyDQYZYKLQUOJTRY-LOZZYSBESA-J
MW685.82 g/mol
LogP-13.70
Rot. Bonds6

About tetrapotassium;5-[5-[[5-amino-3-tert-butyl-1-(4,6-dioxido-1,3,5-triazin-2-yl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate

tetrapotassium;5-[5-[[5-amino-3-tert-butyl-1-(4,6-dioxido-1,3,5-triazin-2-yl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 135964232) has the molecular formula C22H15K4N11O6 and a molecular weight of 685.82 g/mol. Its IUPAC name is tetrapotassium;5-[5-[[5-amino-3-tert-butyl-1-(4,6-dioxido-1,3,5-triazin-2-yl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Nametetrapotassium;5-[5-[[5-amino-3-tert-butyl-1-(4,6-dioxido-1,3,5-triazin-2-yl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate
PubChem CID135964232
Molecular FormulaC22H15K4N11O6
Molecular Weight685.82 g/mol
Exact Mass684.98
IUPAC Nametetrapotassium;5-[5-[[5-amino-3-tert-butyl-1-(4,6-dioxido-1,3,5-triazin-2-yl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate
SMILESCC(C)(C)c1nn(-c2nc([O-])nc([O-])n2)c(N)c1/N=N/c1c(C#N)cnn1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1.[K+].[K+].[K+].[K+]
InChIInChI=1S/C22H19N11O6.4K/c1-22(2,3)14-13(15(24)33(31-14)19-26-20(38)28-21(39)27-19)29-30-16-11(7-23)8-25-32(16)12-5-9(17(34)35)4-10(6-12)18(36)37;;;;/h4-6,8H,24H2,1-3H3,(H,34,35)(H,36,37)(H2,26,27,28,38,39);;;;/q;4*+1/p-4/b30-29+;;;;
InChIKeyDQYZYKLQUOJTRY-LOZZYSBESA-J
XLogP-13.70
TPSA275.22 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.82
LogP ≤ 5-13.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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 tetrapotassium;5-[5-[[5-amino-3-tert-butyl-1-(4,6-dioxido-1,3,5-triazin-2-yl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of tetrapotassium;5-[5-[[5-amino-3-tert-butyl-1-(4,6-dioxido-1,3,5-triazin-2-yl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate (CID 135964232) is tetrapotassium;5-[5-[[5-amino-3-tert-butyl-1-(4,6-dioxido-1,3,5-triazin-2-yl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for tetrapotassium;5-[5-[[5-amino-3-tert-butyl-1-(4,6-dioxido-1,3,5-triazin-2-yl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for tetrapotassium;5-[5-[[5-amino-3-tert-butyl-1-(4,6-dioxido-1,3,5-triazin-2-yl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate is CC(C)(C)c1nn(-c2nc([O-])nc([O-])n2)c(N)c1/N=N/c1c(C#N)cnn1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1.[K+].[K+].[K+].[K+].
What is the InChIKey of tetrapotassium;5-[5-[[5-amino-3-tert-butyl-1-(4,6-dioxido-1,3,5-triazin-2-yl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is DQYZYKLQUOJTRY-LOZZYSBESA-J. The full InChI is InChI=1S/C22H19N11O6.4K/c1-22(2,3)14-13(15(24)33(31-14)19-26-20(38)28-21(39)27-19)29-30-16-11(7-23)8-25-32(16)12-5-9(17(34)35)4-10(6-12)18(36)37;;;;/h4-6,8H,24H2,1-3H3,(H,34,35)(H,36,37)(H2,26,27,28,38,39);;;;/q;4*+1/p-4/b30-29+;;;;.
What are the key properties of tetrapotassium;5-[5-[[5-amino-3-tert-butyl-1-(4,6-dioxido-1,3,5-triazin-2-yl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?
tetrapotassium;5-[5-[[5-amino-3-tert-butyl-1-(4,6-dioxido-1,3,5-triazin-2-yl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 685.82 g/mol, XLogP of -13.70, 6 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tetrapotassium;5-[5-[[5-amino-3-tert-butyl-1-(4,6-dioxido-1,3,5-triazin-2-yl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 135964232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).