3-[3-[[2-[4-[(2-amino-2-carboxyethyl)sulfanylmethyl]-3-methylphenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

C28H27N5O6S — CID 162368377

IUPAC3-[3-[[2-[4-[(2-amino-2-carboxyethyl)sulfanylmethyl]-3-methylphenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCc1cc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)ccc1CSCC(N)C(=O)O
InChIInChI=1S/C28H27N5O6S/c1-15-11-20(10-9-19(15)13-40-14-22(29)28(38)39)33-26(35)24(16(2)32-33)31-30-23-8-4-7-21(25(23)34)17-5-3-6-18(12-17)27(36)37/h3-12,22,32,34H,13-14,29H2,1-2H3,(H,36,37)(H,38,39)/b31-30+
InChIKeyWQZANSUNXCWHJM-NVQSTNCTSA-N
MW561.62 g/mol
LogP4.91
Rot. Bonds10

About 3-[3-[[2-[4-[(2-amino-2-carboxyethyl)sulfanylmethyl]-3-methylphenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

3-[3-[[2-[4-[(2-amino-2-carboxyethyl)sulfanylmethyl]-3-methylphenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (PubChem CID 162368377) has the molecular formula C28H27N5O6S and a molecular weight of 561.62 g/mol. Its IUPAC name is 3-[3-[[2-[4-[(2-amino-2-carboxyethyl)sulfanylmethyl]-3-methylphenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[2-[4-[(2-amino-2-carboxyethyl)sulfanylmethyl]-3-methylphenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
PubChem CID162368377
Molecular FormulaC28H27N5O6S
Molecular Weight561.62 g/mol
Exact Mass561.17
IUPAC Name3-[3-[[2-[4-[(2-amino-2-carboxyethyl)sulfanylmethyl]-3-methylphenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCc1cc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)ccc1CSCC(N)C(=O)O
InChIInChI=1S/C28H27N5O6S/c1-15-11-20(10-9-19(15)13-40-14-22(29)28(38)39)33-26(35)24(16(2)32-33)31-30-23-8-4-7-21(25(23)34)17-5-3-6-18(12-17)27(36)37/h3-12,22,32,34H,13-14,29H2,1-2H3,(H,36,37)(H,38,39)/b31-30+
InChIKeyWQZANSUNXCWHJM-NVQSTNCTSA-N
XLogP4.91
TPSA183.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

Eltrombopag
CID 135449332
Eltrombopag choline
CID 157010649
Eltrombopag olamine
CID 135449331
Eltrombopag ethanolamine
CID 136036248
Eltrombopag Methyl Ester
CID 136113727
Eltrombopag metabolite F
CID 168354690
sodium 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoate
CID 136036247
3-(3-((2-(3,4-dimethylphenyl)-5-(113C)methyl-3-oxo-(3,4,5-13C3)1H-pyrazol-4-yl)diazenyl)-2-hydroxyphenyl)benzoic acid
CID 136205847
3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
CID 135430901
2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid
CID 135489398
2-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid
CID 135489568
3-[3-[[5-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
CID 135703392

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[4-[(2-amino-2-carboxyethyl)sulfanylmethyl]-3-methylphenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[[2-[4-[(2-amino-2-carboxyethyl)sulfanylmethyl]-3-methylphenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (CID 162368377) is 3-[3-[[2-[4-[(2-amino-2-carboxyethyl)sulfanylmethyl]-3-methylphenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[2-[4-[(2-amino-2-carboxyethyl)sulfanylmethyl]-3-methylphenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[[2-[4-[(2-amino-2-carboxyethyl)sulfanylmethyl]-3-methylphenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is Cc1cc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)ccc1CSCC(N)C(=O)O.
What is the InChIKey of 3-[3-[[2-[4-[(2-amino-2-carboxyethyl)sulfanylmethyl]-3-methylphenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The InChIKey is WQZANSUNXCWHJM-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H27N5O6S/c1-15-11-20(10-9-19(15)13-40-14-22(29)28(38)39)33-26(35)24(16(2)32-33)31-30-23-8-4-7-21(25(23)34)17-5-3-6-18(12-17)27(36)37/h3-12,22,32,34H,13-14,29H2,1-2H3,(H,36,37)(H,38,39)/b31-30+.
What are the key properties of 3-[3-[[2-[4-[(2-amino-2-carboxyethyl)sulfanylmethyl]-3-methylphenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
3-[3-[[2-[4-[(2-amino-2-carboxyethyl)sulfanylmethyl]-3-methylphenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid has a molecular weight of 561.62 g/mol, XLogP of 4.91, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[4-[(2-amino-2-carboxyethyl)sulfanylmethyl]-3-methylphenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 162368377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).