tripotassium;5-[5-[[6-tert-butyl-2-[3-carboxylato-5-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate

C28H21K3N10O8S — CID 135964247

IUPACtripotassium;5-[5-[[6-tert-butyl-2-[3-carboxylato-5-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate
SMILESCC(C)(C)c1[nH]n2nc(-c3cc(NS(C)(=O)=O)cc(C(=O)[O-])c3)nc2c1/N=N/c1c(C#N)cnn1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1.[K+].[K+].[K+]
InChIInChI=1S/C28H24N10O8S.3K/c1-28(2,3)21-20(24-31-22(35-38(24)34-21)13-5-14(25(39)40)8-18(7-13)36-47(4,45)46)32-33-23-17(11-29)12-30-37(23)19-9-15(26(41)42)6-16(10-19)27(43)44;;;/h5-10,12,34,36H,1-4H3,(H,39,40)(H,41,42)(H,43,44);;;/q;3*+1/p-3/b33-32+;;;
InChIKeyGDHCBBSQMDCFRT-KGMXHPFTSA-K
MW774.90 g/mol
LogP-9.03
Rot. Bonds9

About tripotassium;5-[5-[[6-tert-butyl-2-[3-carboxylato-5-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate

tripotassium;5-[5-[[6-tert-butyl-2-[3-carboxylato-5-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 135964247) has the molecular formula C28H21K3N10O8S and a molecular weight of 774.90 g/mol. Its IUPAC name is tripotassium;5-[5-[[6-tert-butyl-2-[3-carboxylato-5-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Nametripotassium;5-[5-[[6-tert-butyl-2-[3-carboxylato-5-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate
PubChem CID135964247
Molecular FormulaC28H21K3N10O8S
Molecular Weight774.90 g/mol
Exact Mass774.02
IUPAC Nametripotassium;5-[5-[[6-tert-butyl-2-[3-carboxylato-5-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate
SMILESCC(C)(C)c1[nH]n2nc(-c3cc(NS(C)(=O)=O)cc(C(=O)[O-])c3)nc2c1/N=N/c1c(C#N)cnn1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1.[K+].[K+].[K+]
InChIInChI=1S/C28H24N10O8S.3K/c1-28(2,3)21-20(24-31-22(35-38(24)34-21)13-5-14(25(39)40)8-18(7-13)36-47(4,45)46)32-33-23-17(11-29)12-30-37(23)19-9-15(26(41)42)6-16(10-19)27(43)44;;;/h5-10,12,34,36H,1-4H3,(H,39,40)(H,41,42)(H,43,44);;;/q;3*+1/p-3/b33-32+;;;
InChIKeyGDHCBBSQMDCFRT-KGMXHPFTSA-K
XLogP-9.03
TPSA278.87 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.90
LogP ≤ 5-9.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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 tripotassium;5-[5-[[6-tert-butyl-2-[3-carboxylato-5-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of tripotassium;5-[5-[[6-tert-butyl-2-[3-carboxylato-5-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate (CID 135964247) is tripotassium;5-[5-[[6-tert-butyl-2-[3-carboxylato-5-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for tripotassium;5-[5-[[6-tert-butyl-2-[3-carboxylato-5-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for tripotassium;5-[5-[[6-tert-butyl-2-[3-carboxylato-5-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate is CC(C)(C)c1[nH]n2nc(-c3cc(NS(C)(=O)=O)cc(C(=O)[O-])c3)nc2c1/N=N/c1c(C#N)cnn1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1.[K+].[K+].[K+].
What is the InChIKey of tripotassium;5-[5-[[6-tert-butyl-2-[3-carboxylato-5-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is GDHCBBSQMDCFRT-KGMXHPFTSA-K. The full InChI is InChI=1S/C28H24N10O8S.3K/c1-28(2,3)21-20(24-31-22(35-38(24)34-21)13-5-14(25(39)40)8-18(7-13)36-47(4,45)46)32-33-23-17(11-29)12-30-37(23)19-9-15(26(41)42)6-16(10-19)27(43)44;;;/h5-10,12,34,36H,1-4H3,(H,39,40)(H,41,42)(H,43,44);;;/q;3*+1/p-3/b33-32+;;;.
What are the key properties of tripotassium;5-[5-[[6-tert-butyl-2-[3-carboxylato-5-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?
tripotassium;5-[5-[[6-tert-butyl-2-[3-carboxylato-5-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 774.90 g/mol, XLogP of -9.03, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;5-[5-[[6-tert-butyl-2-[3-carboxylato-5-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 135964247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).