3-[[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)pyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]phenyl]sulfamoyl]benzoic acid

C34H32N10O11S3 — CID 135626097

IUPAC3-[[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)pyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]phenyl]sulfamoyl]benzoic acid
SMILESCC(C)(C)c1[nH]n2nc(CCCOc3ccc(NS(=O)(=O)c4cccc(C(=O)O)c4)cc3)nc2c1/N=N/c1c(C#N)cnn1-c1cc(S(=O)(=O)O)ccc1S(=O)(=O)O
InChIInChI=1S/C34H32N10O11S3/c1-34(2,3)30-29(38-39-31-21(18-35)19-36-43(31)26-17-25(57(49,50)51)13-14-27(26)58(52,53)54)32-37-28(40-44(32)41-30)8-5-15-55-23-11-9-22(10-12-23)42-56(47,48)24-7-4-6-20(16-24)33(45)46/h4,6-7,9-14,16-17,19,41-42H,5,8,15H2,1-3H3,(H,45,46)(H,49,50,51)(H,52,53,54)/b39-38+
InChIKeyGURCNRSOQRDPOS-YMZYAJTMSA-N
MW852.89 g/mol
LogP4.83
Rot. Bonds14

About 3-[[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)pyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]phenyl]sulfamoyl]benzoic acid

3-[[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)pyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]phenyl]sulfamoyl]benzoic acid (PubChem CID 135626097) has the molecular formula C34H32N10O11S3 and a molecular weight of 852.89 g/mol. Its IUPAC name is 3-[[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)pyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)pyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]phenyl]sulfamoyl]benzoic acid
PubChem CID135626097
Molecular FormulaC34H32N10O11S3
Molecular Weight852.89 g/mol
Exact Mass852.14
IUPAC Name3-[[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)pyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]phenyl]sulfamoyl]benzoic acid
SMILESCC(C)(C)c1[nH]n2nc(CCCOc3ccc(NS(=O)(=O)c4cccc(C(=O)O)c4)cc3)nc2c1/N=N/c1c(C#N)cnn1-c1cc(S(=O)(=O)O)ccc1S(=O)(=O)O
InChIInChI=1S/C34H32N10O11S3/c1-34(2,3)30-29(38-39-31-21(18-35)19-36-43(31)26-17-25(57(49,50)51)13-14-27(26)58(52,53)54)32-37-28(40-44(32)41-30)8-5-15-55-23-11-9-22(10-12-23)42-56(47,48)24-7-4-6-20(16-24)33(45)46/h4,6-7,9-14,16-17,19,41-42H,5,8,15H2,1-3H3,(H,45,46)(H,49,50,51)(H,52,53,54)/b39-38+
InChIKeyGURCNRSOQRDPOS-YMZYAJTMSA-N
XLogP4.83
TPSA313.75 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.89
LogP ≤ 54.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)pyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]phenyl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

2-[5-[[6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid
CID 135626013
2-[5-[[3-tert-butyl-5-(methylamino)-1-phenylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid
CID 136638538
3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183
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
3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 55455435
2-[[4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]carbamoyl]benzenesulfonic acid
CID 21032553
4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692100
3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 25358850
3-[(4-ethoxyphenyl)sulfamoyl]benzoate
CID 7040417
N-[4-(2-methoxyethoxy)phenyl]benzenesulfonamide
CID 39874629
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
3-cyano-N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 9414207

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)pyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)pyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]phenyl]sulfamoyl]benzoic acid (CID 135626097) is 3-[[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)pyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)pyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)pyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]phenyl]sulfamoyl]benzoic acid is CC(C)(C)c1[nH]n2nc(CCCOc3ccc(NS(=O)(=O)c4cccc(C(=O)O)c4)cc3)nc2c1/N=N/c1c(C#N)cnn1-c1cc(S(=O)(=O)O)ccc1S(=O)(=O)O.
What is the InChIKey of 3-[[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)pyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]phenyl]sulfamoyl]benzoic acid?
The InChIKey is GURCNRSOQRDPOS-YMZYAJTMSA-N. The full InChI is InChI=1S/C34H32N10O11S3/c1-34(2,3)30-29(38-39-31-21(18-35)19-36-43(31)26-17-25(57(49,50)51)13-14-27(26)58(52,53)54)32-37-28(40-44(32)41-30)8-5-15-55-23-11-9-22(10-12-23)42-56(47,48)24-7-4-6-20(16-24)33(45)46/h4,6-7,9-14,16-17,19,41-42H,5,8,15H2,1-3H3,(H,45,46)(H,49,50,51)(H,52,53,54)/b39-38+.
What are the key properties of 3-[[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)pyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]phenyl]sulfamoyl]benzoic acid?
3-[[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)pyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]phenyl]sulfamoyl]benzoic acid has a molecular weight of 852.89 g/mol, XLogP of 4.83, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)pyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 135626097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).