5-methoxy-2-[(3-methyl-1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid

C26H21N5O3 — CID 52947525

IUPAC5-methoxy-2-[(3-methyl-1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C26H21N5O3/c1-16-24(17-8-10-22-23(14-17)28-13-12-27-22)25(31(30-16)18-6-4-3-5-7-18)29-21-11-9-19(34-2)15-20(21)26(32)33/h3-15,29H,1-2H3,(H,32,33)
InChIKeyFGMAGPJBGACOHZ-UHFFFAOYSA-N
MW451.49 g/mol
LogP5.24
Rot. Bonds6

About 5-methoxy-2-[(3-methyl-1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid

5-methoxy-2-[(3-methyl-1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid (PubChem CID 52947525) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 5-methoxy-2-[(3-methyl-1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-[(3-methyl-1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid
PubChem CID52947525
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name5-methoxy-2-[(3-methyl-1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C26H21N5O3/c1-16-24(17-8-10-22-23(14-17)28-13-12-27-22)25(31(30-16)18-6-4-3-5-7-18)29-21-11-9-19(34-2)15-20(21)26(32)33/h3-15,29H,1-2H3,(H,32,33)
InChIKeyFGMAGPJBGACOHZ-UHFFFAOYSA-N
XLogP5.24
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_G(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(3-methyl-1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid?
The IUPAC name of 5-methoxy-2-[(3-methyl-1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid (CID 52947525) is 5-methoxy-2-[(3-methyl-1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid.
What is the SMILES notation for 5-methoxy-2-[(3-methyl-1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid?
The canonical SMILES for 5-methoxy-2-[(3-methyl-1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid is COc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-2-[(3-methyl-1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid?
The InChIKey is FGMAGPJBGACOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c1-16-24(17-8-10-22-23(14-17)28-13-12-27-22)25(31(30-16)18-6-4-3-5-7-18)29-21-11-9-19(34-2)15-20(21)26(32)33/h3-15,29H,1-2H3,(H,32,33).
What are the key properties of 5-methoxy-2-[(3-methyl-1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid?
5-methoxy-2-[(3-methyl-1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid has a molecular weight of 451.49 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(3-methyl-1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid is sourced from PubChem (CID 52947525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).