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

C26H20ClN5O3 — CID 46175738

IUPAC2-[[1-(2-chlorophenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2Cl)c(C(=O)O)c1
InChIInChI=1S/C26H20ClN5O3/c1-15-24(16-7-9-21-22(13-16)29-12-11-28-21)25(32(31-15)23-6-4-3-5-19(23)27)30-20-10-8-17(35-2)14-18(20)26(33)34/h3-14,30H,1-2H3,(H,33,34)
InChIKeyMAOHLJWIWQTXAA-UHFFFAOYSA-N
MW485.93 g/mol
LogP5.89
Rot. Bonds6

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

2-[[1-(2-chlorophenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid (PubChem CID 46175738) has the molecular formula C26H20ClN5O3 and a molecular weight of 485.93 g/mol. Its IUPAC name is 2-[[1-(2-chlorophenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[1-(2-chlorophenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
PubChem CID46175738
Molecular FormulaC26H20ClN5O3
Molecular Weight485.93 g/mol
Exact Mass485.13
IUPAC Name2-[[1-(2-chlorophenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2Cl)c(C(=O)O)c1
InChIInChI=1S/C26H20ClN5O3/c1-15-24(16-7-9-21-22(13-16)29-12-11-28-21)25(32(31-15)23-6-4-3-5-19(23)27)30-20-10-8-17(35-2)14-18(20)26(33)34/h3-14,30H,1-2H3,(H,33,34)
InChIKeyMAOHLJWIWQTXAA-UHFFFAOYSA-N
XLogP5.89
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.93
LogP ≤ 55.89
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-ethylphenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 46176000
2-[(1-cyclohexyl-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]-5-methoxybenzoic acid
CID 52941478
2-[[1-(2-chlorophenyl)-3-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 59649842
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-(5-ethylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 59649771
methyl 2-[[4-(4-benzoylphenyl)-1-(5-chloro-2-methylphenyl)-3-methylpyrazol-5-yl]amino]-5-methoxybenzoate
CID 58958625
2-[[4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 44631910

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chlorophenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[[1-(2-chlorophenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid (CID 46175738) is 2-[[1-(2-chlorophenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[1-(2-chlorophenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[1-(2-chlorophenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid is COc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2Cl)c(C(=O)O)c1.
What is the InChIKey of 2-[[1-(2-chlorophenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid?
The InChIKey is MAOHLJWIWQTXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O3/c1-15-24(16-7-9-21-22(13-16)29-12-11-28-21)25(32(31-15)23-6-4-3-5-19(23)27)30-20-10-8-17(35-2)14-18(20)26(33)34/h3-14,30H,1-2H3,(H,33,34).
What are the key properties of 2-[[1-(2-chlorophenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid?
2-[[1-(2-chlorophenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid has a molecular weight of 485.93 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chlorophenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 46175738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).