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

C26H21N5O2 — CID 46175737

IUPAC2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid
SMILESCc1ccccc1-n1nc(C)c(-c2ccc3nccnc3c2)c1Nc1ccccc1C(=O)O
InChIInChI=1S/C26H21N5O2/c1-16-7-3-6-10-23(16)31-25(29-20-9-5-4-8-19(20)26(32)33)24(17(2)30-31)18-11-12-21-22(15-18)28-14-13-27-21/h3-15,29H,1-2H3,(H,32,33)
InChIKeyKUJFUTJUYANNOM-UHFFFAOYSA-N
MW435.49 g/mol
LogP5.54
Rot. Bonds5

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

2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid (PubChem CID 46175737) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid
PubChem CID46175737
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Name2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid
SMILESCc1ccccc1-n1nc(C)c(-c2ccc3nccnc3c2)c1Nc1ccccc1C(=O)O
InChIInChI=1S/C26H21N5O2/c1-16-7-3-6-10-23(16)31-25(29-20-9-5-4-8-19(20)26(32)33)24(17(2)30-31)18-11-12-21-22(15-18)28-14-13-27-21/h3-15,29H,1-2H3,(H,32,33)
InChIKeyKUJFUTJUYANNOM-UHFFFAOYSA-N
XLogP5.54
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid (CID 46175737) is 2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid is Cc1ccccc1-n1nc(C)c(-c2ccc3nccnc3c2)c1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
The InChIKey is KUJFUTJUYANNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c1-16-7-3-6-10-23(16)31-25(29-20-9-5-4-8-19(20)26(32)33)24(17(2)30-31)18-11-12-21-22(15-18)28-14-13-27-21/h3-15,29H,1-2H3,(H,32,33).
What are the key properties of 2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid has a molecular weight of 435.49 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 46175737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).