3-[4-[[3-[3-(2-fluorophenyl)propyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

C26H23FN4O4 — CID 136595964

IUPAC3-[4-[[3-[3-(2-fluorophenyl)propyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESCc1[nH]n(-c2cccc(C(=O)O)c2)c(=O)c1/N=N/c1cccc(CCCc2ccccc2F)c1O
InChIInChI=1S/C26H23FN4O4/c1-16-23(25(33)31(30-16)20-12-5-11-19(15-20)26(34)35)29-28-22-14-6-10-18(24(22)32)9-4-8-17-7-2-3-13-21(17)27/h2-3,5-7,10-15,30,32H,4,8-9H2,1H3,(H,34,35)/b29-28+
InChIKeyQJGWJMIPGMTNMA-ZQHSETAFSA-N
MW474.49 g/mol
LogP5.61
Rot. Bonds8

About 3-[4-[[3-[3-(2-fluorophenyl)propyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

3-[4-[[3-[3-(2-fluorophenyl)propyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (PubChem CID 136595964) has the molecular formula C26H23FN4O4 and a molecular weight of 474.49 g/mol. Its IUPAC name is 3-[4-[[3-[3-(2-fluorophenyl)propyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[3-[3-(2-fluorophenyl)propyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
PubChem CID136595964
Molecular FormulaC26H23FN4O4
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC Name3-[4-[[3-[3-(2-fluorophenyl)propyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESCc1[nH]n(-c2cccc(C(=O)O)c2)c(=O)c1/N=N/c1cccc(CCCc2ccccc2F)c1O
InChIInChI=1S/C26H23FN4O4/c1-16-23(25(33)31(30-16)20-12-5-11-19(15-20)26(34)35)29-28-22-14-6-10-18(24(22)32)9-4-8-17-7-2-3-13-21(17)27/h2-3,5-7,10-15,30,32H,4,8-9H2,1H3,(H,34,35)/b29-28+
InChIKeyQJGWJMIPGMTNMA-ZQHSETAFSA-N
XLogP5.61
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 olamine
CID 135449331
3-[(2E)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)hydrazinyl]benzoic acid
CID 682543
Eltrombopag choline
CID 157010649
Eltrombopag ethanolamine
CID 136036248
Eltrombopag Methyl Ester
CID 136113727
Descarboxylic Acid Eltrombopag
CID 136401415
Eltrombopag metabolite G
CID 162368377
sodium 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoate
CID 136036247
3'-{(2Z)-2-[1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]hydrazin-1-yl}-2'-hydroxy[1,1'-biphenyl]-3-carboxylic acid--2-aminoethan-1-ol (1/4)
CID 138394988
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-[[4-[[(1R)-1-(3-fluorophenyl)propyl]amino]-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 59996755

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[3-(2-fluorophenyl)propyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The IUPAC name of 3-[4-[[3-[3-(2-fluorophenyl)propyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (CID 136595964) is 3-[4-[[3-[3-(2-fluorophenyl)propyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-[[3-[3-(2-fluorophenyl)propyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The canonical SMILES for 3-[4-[[3-[3-(2-fluorophenyl)propyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is Cc1[nH]n(-c2cccc(C(=O)O)c2)c(=O)c1/N=N/c1cccc(CCCc2ccccc2F)c1O.
What is the InChIKey of 3-[4-[[3-[3-(2-fluorophenyl)propyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The InChIKey is QJGWJMIPGMTNMA-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H23FN4O4/c1-16-23(25(33)31(30-16)20-12-5-11-19(15-20)26(34)35)29-28-22-14-6-10-18(24(22)32)9-4-8-17-7-2-3-13-21(17)27/h2-3,5-7,10-15,30,32H,4,8-9H2,1H3,(H,34,35)/b29-28+.
What are the key properties of 3-[4-[[3-[3-(2-fluorophenyl)propyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
3-[4-[[3-[3-(2-fluorophenyl)propyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid has a molecular weight of 474.49 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[3-(2-fluorophenyl)propyl]-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is sourced from PubChem (CID 136595964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).