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

C27H23N5O2 — CID 46175736

IUPAC5-methyl-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid
SMILESCc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C27H23N5O2/c1-16-8-10-21(20(14-16)27(33)34)30-26-25(19-9-11-22-23(15-19)29-13-12-28-22)18(3)31-32(26)24-7-5-4-6-17(24)2/h4-15,30H,1-3H3,(H,33,34)
InChIKeyLHWLONNBSVYLSB-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.85
Rot. Bonds5

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

5-methyl-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid (PubChem CID 46175736) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 5-methyl-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid
PubChem CID46175736
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Name5-methyl-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid
SMILESCc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C27H23N5O2/c1-16-8-10-21(20(14-16)27(33)34)30-26-25(19-9-11-22-23(15-19)29-13-12-28-22)18(3)31-32(26)24-7-5-4-6-17(24)2/h4-15,30H,1-3H3,(H,33,34)
InChIKeyLHWLONNBSVYLSB-UHFFFAOYSA-N
XLogP5.85
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 5-methyl-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid (CID 46175736) is 5-methyl-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 5-methyl-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid is Cc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
The InChIKey is LHWLONNBSVYLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2/c1-16-8-10-21(20(14-16)27(33)34)30-26-25(19-9-11-22-23(15-19)29-13-12-28-22)18(3)31-32(26)24-7-5-4-6-17(24)2/h4-15,30H,1-3H3,(H,33,34).
What are the key properties of 5-methyl-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
5-methyl-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid has a molecular weight of 449.51 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 46175736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).