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

C28H25N5O3 — CID 46176000

IUPAC2-[[1-(2-ethylphenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCCc1ccccc1-n1nc(C)c(-c2ccc3nccnc3c2)c1Nc1ccc(OC)cc1C(=O)O
InChIInChI=1S/C28H25N5O3/c1-4-18-7-5-6-8-25(18)33-27(31-22-12-10-20(36-3)16-21(22)28(34)35)26(17(2)32-33)19-9-11-23-24(15-19)30-14-13-29-23/h5-16,31H,4H2,1-3H3,(H,34,35)
InChIKeyGFRCQSXPYRBHLF-UHFFFAOYSA-N
MW479.54 g/mol
LogP5.80
Rot. Bonds7

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

2-[[1-(2-ethylphenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid (PubChem CID 46176000) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[[1-(2-ethylphenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[1-(2-ethylphenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
PubChem CID46176000
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Name2-[[1-(2-ethylphenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCCc1ccccc1-n1nc(C)c(-c2ccc3nccnc3c2)c1Nc1ccc(OC)cc1C(=O)O
InChIInChI=1S/C28H25N5O3/c1-4-18-7-5-6-8-25(18)33-27(31-22-12-10-20(36-3)16-21(22)28(34)35)26(17(2)32-33)19-9-11-23-24(15-19)30-14-13-29-23/h5-16,31H,4H2,1-3H3,(H,34,35)
InChIKeyGFRCQSXPYRBHLF-UHFFFAOYSA-N
XLogP5.80
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.80
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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Related Compounds

2-[[1-(2-chlorophenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 46175738
2-[(1-cyclohexyl-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]-5-methoxybenzoic acid
CID 52941478
2-[[4-(5-ethylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 59649771
5-methoxy-2-[(3-methyl-1,4-diphenylpyrazol-5-yl)amino]benzoic acid
CID 69276977
5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrazol-5-yl]amino]benzoic acid
CID 46175252
5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid
CID 59649790
2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 46175998
2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 154060049
2-[[4-(5-acetylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 59649844
2-[[4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 44631910
2-[[3-ethyl-1-(2-methylphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 11554168
2-[[4-(4-cyanothiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 69309471

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-ethylphenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[[1-(2-ethylphenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid (CID 46176000) is 2-[[1-(2-ethylphenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[1-(2-ethylphenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[1-(2-ethylphenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid is CCc1ccccc1-n1nc(C)c(-c2ccc3nccnc3c2)c1Nc1ccc(OC)cc1C(=O)O.
What is the InChIKey of 2-[[1-(2-ethylphenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid?
The InChIKey is GFRCQSXPYRBHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-4-18-7-5-6-8-25(18)33-27(31-22-12-10-20(36-3)16-21(22)28(34)35)26(17(2)32-33)19-9-11-23-24(15-19)30-14-13-29-23/h5-16,31H,4H2,1-3H3,(H,34,35).
What are the key properties of 2-[[1-(2-ethylphenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid?
2-[[1-(2-ethylphenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid has a molecular weight of 479.54 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-ethylphenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 46176000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).