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

C26H20ClN5O2 — CID 46175652

IUPAC5-chloro-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid
SMILESCc1ccccc1-n1nc(C)c(-c2ccc3nccnc3c2)c1Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C26H20ClN5O2/c1-15-5-3-4-6-23(15)32-25(30-20-10-8-18(27)14-19(20)26(33)34)24(16(2)31-32)17-7-9-21-22(13-17)29-12-11-28-21/h3-14,30H,1-2H3,(H,33,34)
InChIKeyMRRNUWKNPZXKPF-UHFFFAOYSA-N
MW469.93 g/mol
LogP6.19
Rot. Bonds5

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

5-chloro-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid (PubChem CID 46175652) has the molecular formula C26H20ClN5O2 and a molecular weight of 469.93 g/mol. Its IUPAC name is 5-chloro-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid
PubChem CID46175652
Molecular FormulaC26H20ClN5O2
Molecular Weight469.93 g/mol
Exact Mass469.13
IUPAC Name5-chloro-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid
SMILESCc1ccccc1-n1nc(C)c(-c2ccc3nccnc3c2)c1Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C26H20ClN5O2/c1-15-5-3-4-6-23(15)32-25(30-20-10-8-18(27)14-19(20)26(33)34)24(16(2)31-32)17-7-9-21-22(13-17)29-12-11-28-21/h3-14,30H,1-2H3,(H,33,34)
InChIKeyMRRNUWKNPZXKPF-UHFFFAOYSA-N
XLogP6.19
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.93
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid (CID 46175652) is 5-chloro-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid is Cc1ccccc1-n1nc(C)c(-c2ccc3nccnc3c2)c1Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
The InChIKey is MRRNUWKNPZXKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O2/c1-15-5-3-4-6-23(15)32-25(30-20-10-8-18(27)14-19(20)26(33)34)24(16(2)31-32)17-7-9-21-22(13-17)29-12-11-28-21/h3-14,30H,1-2H3,(H,33,34).
What are the key properties of 5-chloro-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid?
5-chloro-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid has a molecular weight of 469.93 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 46175652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).