2-[[1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid

C25H19N5O2 — CID 46175914

IUPAC2-[[1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid
SMILESCc1ccccc1-n1ncc(-c2ccc3nccnc3c2)c1Nc1ccccc1C(=O)O
InChIInChI=1S/C25H19N5O2/c1-16-6-2-5-9-23(16)30-24(29-20-8-4-3-7-18(20)25(31)32)19(15-28-30)17-10-11-21-22(14-17)27-13-12-26-21/h2-15,29H,1H3,(H,31,32)
InChIKeyNWINZOCTHZKZML-UHFFFAOYSA-N
MW421.46 g/mol
LogP5.23
Rot. Bonds5

About 2-[[1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid

2-[[1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid (PubChem CID 46175914) has the molecular formula C25H19N5O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[[1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid
PubChem CID46175914
Molecular FormulaC25H19N5O2
Molecular Weight421.46 g/mol
Exact Mass421.15
IUPAC Name2-[[1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid
SMILESCc1ccccc1-n1ncc(-c2ccc3nccnc3c2)c1Nc1ccccc1C(=O)O
InChIInChI=1S/C25H19N5O2/c1-16-6-2-5-9-23(16)30-24(29-20-8-4-3-7-18(20)25(31)32)19(15-28-30)17-10-11-21-22(14-17)27-13-12-26-21/h2-15,29H,1H3,(H,31,32)
InChIKeyNWINZOCTHZKZML-UHFFFAOYSA-N
XLogP5.23
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 46175652
CID 46175652
CID 46175736
CID 46175736
CID 46175737
CID 46175737
CID 46176000
CID 46176000
CID 136118033
CID 136118033
CID 71008120
CID 71008120
CID 76282527
CID 76282527
CID 52941478
CID 52941478

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 2-[[1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid (CID 46175914) is 2-[[1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 2-[[1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid is Cc1ccccc1-n1ncc(-c2ccc3nccnc3c2)c1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
The InChIKey is NWINZOCTHZKZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2/c1-16-6-2-5-9-23(16)30-24(29-20-8-4-3-7-18(20)25(31)32)19(15-28-30)17-10-11-21-22(14-17)27-13-12-26-21/h2-15,29H,1H3,(H,31,32).
What are the key properties of 2-[[1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
2-[[1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid has a molecular weight of 421.46 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 46175914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).