2-[4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-methyl-5-oxo-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid

C29H24N4O7S — CID 135906268

About 2-[4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-methyl-5-oxo-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid

2-[4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-methyl-5-oxo-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid (PubChem CID 135906268) has the molecular formula C29H24N4O7S and a molecular weight of 572.60 g/mol. Its IUPAC name is 2-[4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-methyl-5-oxo-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-methyl-5-oxo-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
• PubChem CID: 135906268
• Molecular Formula: C29H24N4O7S
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.14
• IUPAC Name: 2-[4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-methyl-5-oxo-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
• SMILES: COc1cc(C2C3=C(CC(c4cccs4)CC3=O)Nc3c2c(C)nn3-c2ccccc2C(=O)O)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C29H24N4O7S/c1-14-24-25(16-11-20(33(38)39)27(35)22(13-16)40-2)26-18(10-15(12-21(26)34)23-8-5-9-41-23)30-28(24)32(31-14)19-7-4-3-6-17(19)29(36)37/h3-9,11,13,15,25,30,35H,10,12H2,1-2H3,(H,36,37)
• InChIKey: QUHQFHUWWOPDAP-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 156.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-methyl-5-oxo-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid?

The IUPAC name of 2-[4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-methyl-5-oxo-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid (CID 135906268) is 2-[4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-methyl-5-oxo-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid.

What is the SMILES notation for 2-[4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-methyl-5-oxo-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid?

The canonical SMILES for 2-[4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-methyl-5-oxo-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid is COc1cc(C2C3=C(CC(c4cccs4)CC3=O)Nc3c2c(C)nn3-c2ccccc2C(=O)O)cc([N+](=O)[O-])c1O.

What is the InChIKey of 2-[4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-methyl-5-oxo-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid?

The InChIKey is QUHQFHUWWOPDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O7S/c1-14-24-25(16-11-20(33(38)39)27(35)22(13-16)40-2)26-18(10-15(12-21(26)34)23-8-5-9-41-23)30-28(24)32(31-14)19-7-4-3-6-17(19)29(36)37/h3-9,11,13,15,25,30,35H,10,12H2,1-2H3,(H,36,37).

What are the key properties of 2-[4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-methyl-5-oxo-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid?

2-[4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-methyl-5-oxo-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid has a molecular weight of 572.60 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-methyl-5-oxo-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid is sourced from PubChem (CID 135906268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).