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

C27H23N5O3 — CID 52946211

IUPAC5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C27H23N5O3/c1-16-6-4-5-7-24(16)32-26(30-21-11-9-19(35-3)15-20(21)27(33)34)25(17(2)31-32)18-8-10-22-23(14-18)29-13-12-28-22/h4-15,30H,1-3H3,(H,33,34)
InChIKeyMCOJHKJMTCBWSD-UHFFFAOYSA-N
MW465.51 g/mol
LogP5.55
Rot. Bonds6

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

5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid (PubChem CID 52946211) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid
PubChem CID52946211
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Name5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C27H23N5O3/c1-16-6-4-5-7-24(16)32-26(30-21-11-9-19(35-3)15-20(21)27(33)34)25(17(2)31-32)18-8-10-22-23(14-18)29-13-12-28-22/h4-15,30H,1-3H3,(H,33,34)
InChIKeyMCOJHKJMTCBWSD-UHFFFAOYSA-N
XLogP5.55
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.55
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-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid (CID 52946211) is 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid is COc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
The InChIKey is MCOJHKJMTCBWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-16-6-4-5-7-24(16)32-26(30-21-11-9-19(35-3)15-20(21)27(33)34)25(17(2)31-32)18-8-10-22-23(14-18)29-13-12-28-22/h4-15,30H,1-3H3,(H,33,34).
What are the key properties of 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid has a molecular weight of 465.51 g/mol, XLogP of 5.55, 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-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 52946211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).