3-[1-[7-[[4-cyano-1-(2-sulfophenyl)pyrazol-5-yl]diazenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylamino]benzoic acid

C24H20N10O5S — CID 135626019

IUPAC3-[1-[7-[[4-cyano-1-(2-sulfophenyl)pyrazol-5-yl]diazenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylamino]benzoic acid
SMILESCc1[nH]n2c(C(C)Nc3cccc(C(=O)O)c3)nnc2c1/N=N/c1c(C#N)cnn1-c1ccccc1S(=O)(=O)O
InChIInChI=1S/C24H20N10O5S/c1-13-20(23-31-29-21(34(23)32-13)14(2)27-17-7-5-6-15(10-17)24(35)36)28-30-22-16(11-25)12-26-33(22)18-8-3-4-9-19(18)40(37,38)39/h3-10,12,14,27,32H,1-2H3,(H,35,36)(H,37,38,39)/b30-28+
InChIKeyWMFNZXCIGIIASL-SJCQXOIGSA-N
MW560.56 g/mol
LogP3.96
Rot. Bonds8

About 3-[1-[7-[[4-cyano-1-(2-sulfophenyl)pyrazol-5-yl]diazenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylamino]benzoic acid

3-[1-[7-[[4-cyano-1-(2-sulfophenyl)pyrazol-5-yl]diazenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylamino]benzoic acid (PubChem CID 135626019) has the molecular formula C24H20N10O5S and a molecular weight of 560.56 g/mol. Its IUPAC name is 3-[1-[7-[[4-cyano-1-(2-sulfophenyl)pyrazol-5-yl]diazenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name3-[1-[7-[[4-cyano-1-(2-sulfophenyl)pyrazol-5-yl]diazenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylamino]benzoic acid
PubChem CID135626019
Molecular FormulaC24H20N10O5S
Molecular Weight560.56 g/mol
Exact Mass560.13
IUPAC Name3-[1-[7-[[4-cyano-1-(2-sulfophenyl)pyrazol-5-yl]diazenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylamino]benzoic acid
SMILESCc1[nH]n2c(C(C)Nc3cccc(C(=O)O)c3)nnc2c1/N=N/c1c(C#N)cnn1-c1ccccc1S(=O)(=O)O
InChIInChI=1S/C24H20N10O5S/c1-13-20(23-31-29-21(34(23)32-13)14(2)27-17-7-5-6-15(10-17)24(35)36)28-30-22-16(11-25)12-26-33(22)18-8-3-4-9-19(18)40(37,38)39/h3-10,12,14,27,32H,1-2H3,(H,35,36)(H,37,38,39)/b30-28+
InChIKeyWMFNZXCIGIIASL-SJCQXOIGSA-N
XLogP3.96
TPSA216.01 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.56
LogP ≤ 53.96
H-Bond Donors ≤ 54
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 3-[1-[7-[[4-cyano-1-(2-sulfophenyl)pyrazol-5-yl]diazenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylamino]benzoic acid?
The IUPAC name of 3-[1-[7-[[4-cyano-1-(2-sulfophenyl)pyrazol-5-yl]diazenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylamino]benzoic acid (CID 135626019) is 3-[1-[7-[[4-cyano-1-(2-sulfophenyl)pyrazol-5-yl]diazenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylamino]benzoic acid.
What is the SMILES notation for 3-[1-[7-[[4-cyano-1-(2-sulfophenyl)pyrazol-5-yl]diazenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylamino]benzoic acid?
The canonical SMILES for 3-[1-[7-[[4-cyano-1-(2-sulfophenyl)pyrazol-5-yl]diazenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylamino]benzoic acid is Cc1[nH]n2c(C(C)Nc3cccc(C(=O)O)c3)nnc2c1/N=N/c1c(C#N)cnn1-c1ccccc1S(=O)(=O)O.
What is the InChIKey of 3-[1-[7-[[4-cyano-1-(2-sulfophenyl)pyrazol-5-yl]diazenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylamino]benzoic acid?
The InChIKey is WMFNZXCIGIIASL-SJCQXOIGSA-N. The full InChI is InChI=1S/C24H20N10O5S/c1-13-20(23-31-29-21(34(23)32-13)14(2)27-17-7-5-6-15(10-17)24(35)36)28-30-22-16(11-25)12-26-33(22)18-8-3-4-9-19(18)40(37,38)39/h3-10,12,14,27,32H,1-2H3,(H,35,36)(H,37,38,39)/b30-28+.
What are the key properties of 3-[1-[7-[[4-cyano-1-(2-sulfophenyl)pyrazol-5-yl]diazenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylamino]benzoic acid?
3-[1-[7-[[4-cyano-1-(2-sulfophenyl)pyrazol-5-yl]diazenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylamino]benzoic acid has a molecular weight of 560.56 g/mol, XLogP of 3.96, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[7-[[4-cyano-1-(2-sulfophenyl)pyrazol-5-yl]diazenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylamino]benzoic acid is sourced from PubChem (CID 135626019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).