2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]-2,3-dihydrothiophene-5-carboxylic acid

C24H22N4O4S — CID 136510643

About 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]-2,3-dihydrothiophene-5-carboxylic acid

2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]-2,3-dihydrothiophene-5-carboxylic acid (PubChem CID 136510643) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]-2,3-dihydrothiophene-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]-2,3-dihydrothiophene-5-carboxylic acid
• PubChem CID: 136510643
• Molecular Formula: C24H22N4O4S
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.14
• IUPAC Name: 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]-2,3-dihydrothiophene-5-carboxylic acid
• SMILES: Cc1cc(/N=N/c2c(C)[nH]n(-c3ccc4c(c3)CC4)c2=O)c(O)c(C2CC=C(C(=O)O)S2)c1
• InChI: InChI=1S/C24H22N4O4S/c1-12-9-17(19-7-8-20(33-19)24(31)32)22(29)18(10-12)25-26-21-13(2)27-28(23(21)30)16-6-5-14-3-4-15(14)11-16/h5-6,8-11,19,27,29H,3-4,7H2,1-2H3,(H,31,32)/b26-25+
• InChIKey: UWYPHFRBCDTWOX-OCEACIFDSA-N
• XLogP: 5.15
• TPSA: 120.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]-2,3-dihydrothiophene-5-carboxylic acid?

The IUPAC name of 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]-2,3-dihydrothiophene-5-carboxylic acid (CID 136510643) is 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]-2,3-dihydrothiophene-5-carboxylic acid.

What is the SMILES notation for 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]-2,3-dihydrothiophene-5-carboxylic acid?

The canonical SMILES for 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]-2,3-dihydrothiophene-5-carboxylic acid is Cc1cc(/N=N/c2c(C)[nH]n(-c3ccc4c(c3)CC4)c2=O)c(O)c(C2CC=C(C(=O)O)S2)c1.

What is the InChIKey of 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]-2,3-dihydrothiophene-5-carboxylic acid?

The InChIKey is UWYPHFRBCDTWOX-OCEACIFDSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-12-9-17(19-7-8-20(33-19)24(31)32)22(29)18(10-12)25-26-21-13(2)27-28(23(21)30)16-6-5-14-3-4-15(14)11-16/h5-6,8-11,19,27,29H,3-4,7H2,1-2H3,(H,31,32)/b26-25+.

What are the key properties of 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]-2,3-dihydrothiophene-5-carboxylic acid?

2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]-2,3-dihydrothiophene-5-carboxylic acid has a molecular weight of 462.53 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]-2,3-dihydrothiophene-5-carboxylic acid is sourced from PubChem (CID 136510643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).