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

C27H23N5O2 — CID 52948995

IUPAC2-[[3-ethyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid
SMILESCCc1nn(-c2ccccc2C)c(Nc2ccccc2C(=O)O)c1-c1ccc2nccnc2c1
InChIInChI=1S/C27H23N5O2/c1-3-20-25(18-12-13-22-23(16-18)29-15-14-28-22)26(30-21-10-6-5-9-19(21)27(33)34)32(31-20)24-11-7-4-8-17(24)2/h4-16,30H,3H2,1-2H3,(H,33,34)
InChIKeyOBJRSTSEGOUTBJ-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.80
Rot. Bonds6

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

2-[[3-ethyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid (PubChem CID 52948995) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[[3-ethyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-ethyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid
PubChem CID52948995
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Name2-[[3-ethyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid
SMILESCCc1nn(-c2ccccc2C)c(Nc2ccccc2C(=O)O)c1-c1ccc2nccnc2c1
InChIInChI=1S/C27H23N5O2/c1-3-20-25(18-12-13-22-23(16-18)29-15-14-28-22)26(30-21-10-6-5-9-19(21)27(33)34)32(31-20)24-11-7-4-8-17(24)2/h4-16,30H,3H2,1-2H3,(H,33,34)
InChIKeyOBJRSTSEGOUTBJ-UHFFFAOYSA-N
XLogP5.80
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 2-[[3-ethyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid (CID 52948995) is 2-[[3-ethyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-ethyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 2-[[3-ethyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid is CCc1nn(-c2ccccc2C)c(Nc2ccccc2C(=O)O)c1-c1ccc2nccnc2c1.
What is the InChIKey of 2-[[3-ethyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
The InChIKey is OBJRSTSEGOUTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2/c1-3-20-25(18-12-13-22-23(16-18)29-15-14-28-22)26(30-21-10-6-5-9-19(21)27(33)34)32(31-20)24-11-7-4-8-17(24)2/h4-16,30H,3H2,1-2H3,(H,33,34).
What are the key properties of 2-[[3-ethyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
2-[[3-ethyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid has a molecular weight of 449.51 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 52948995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).