2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrothiophene-5-carboxylic acid

C24H22N4O4S — CID 136510626

About 2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrothiophene-5-carboxylic acid

2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrothiophene-5-carboxylic acid (PubChem CID 136510626) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrothiophene-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrothiophene-5-carboxylic acid
• PubChem CID: 136510626
• Molecular Formula: C24H22N4O4S
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.14
• IUPAC Name: 2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrothiophene-5-carboxylic acid
• SMILES: Cc1[nH]n(-c2ccc3c(c2)CCC3)c(=O)c1/N=N/c1cccc(C2CC=C(C(=O)O)S2)c1O
• InChI: InChI=1S/C24H22N4O4S/c1-13-21(23(30)28(27-13)16-9-8-14-4-2-5-15(14)12-16)26-25-18-7-3-6-17(22(18)29)19-10-11-20(33-19)24(31)32/h3,6-9,11-12,19,27,29H,2,4-5,10H2,1H3,(H,31,32)/b26-25+
• InChIKey: FVKICOXZEMJQQR-OCEACIFDSA-N
• XLogP: 5.23
• 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	5.23
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-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrothiophene-5-carboxylic acid?

The IUPAC name of 2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrothiophene-5-carboxylic acid (CID 136510626) is 2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrothiophene-5-carboxylic acid.

What is the SMILES notation for 2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrothiophene-5-carboxylic acid?

The canonical SMILES for 2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrothiophene-5-carboxylic acid is Cc1[nH]n(-c2ccc3c(c2)CCC3)c(=O)c1/N=N/c1cccc(C2CC=C(C(=O)O)S2)c1O.

What is the InChIKey of 2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrothiophene-5-carboxylic acid?

The InChIKey is FVKICOXZEMJQQR-OCEACIFDSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-13-21(23(30)28(27-13)16-9-8-14-4-2-5-15(14)12-16)26-25-18-7-3-6-17(22(18)29)19-10-11-20(33-19)24(31)32/h3,6-9,11-12,19,27,29H,2,4-5,10H2,1H3,(H,31,32)/b26-25+.

What are the key properties of 2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrothiophene-5-carboxylic acid?

2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrothiophene-5-carboxylic acid has a molecular weight of 462.53 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-2,3-dihydrothiophene-5-carboxylic acid is sourced from PubChem (CID 136510626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).