3-[2-hydroxy-3-[[3-oxo-5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid

C31H23F3N4O5 — CID 135703394

IUPAC3-[2-hydroxy-3-[[3-oxo-5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(/N=N/c3c(COCc4ccccc4)[nH]n(-c4ccc(C(F)(F)F)cc4)c3=O)c2O)c1
InChIInChI=1S/C31H23F3N4O5/c32-31(33,34)22-12-14-23(15-13-22)38-29(40)27(26(37-38)18-43-17-19-6-2-1-3-7-19)36-35-25-11-5-10-24(28(25)39)20-8-4-9-21(16-20)30(41)42/h1-16,37,39H,17-18H2,(H,41,42)/b36-35+
InChIKeyPUKBANXDTVUKKT-ULDVOPSXSA-N
MW588.54 g/mol
LogP7.39
Rot. Bonds9

About 3-[2-hydroxy-3-[[3-oxo-5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid

3-[2-hydroxy-3-[[3-oxo-5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid (PubChem CID 135703394) has the molecular formula C31H23F3N4O5 and a molecular weight of 588.54 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[3-oxo-5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3-[[3-oxo-5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
PubChem CID135703394
Molecular FormulaC31H23F3N4O5
Molecular Weight588.54 g/mol
Exact Mass588.16
IUPAC Name3-[2-hydroxy-3-[[3-oxo-5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(/N=N/c3c(COCc4ccccc4)[nH]n(-c4ccc(C(F)(F)F)cc4)c3=O)c2O)c1
InChIInChI=1S/C31H23F3N4O5/c32-31(33,34)22-12-14-23(15-13-22)38-29(40)27(26(37-38)18-43-17-19-6-2-1-3-7-19)36-35-25-11-5-10-24(28(25)39)20-8-4-9-21(16-20)30(41)42/h1-16,37,39H,17-18H2,(H,41,42)/b36-35+
InChIKeyPUKBANXDTVUKKT-ULDVOPSXSA-N
XLogP7.39
TPSA129.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.54
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
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
3-[2-hydroxy-3-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
CID 135703393

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[[3-oxo-5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
The IUPAC name of 3-[2-hydroxy-3-[[3-oxo-5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid (CID 135703394) is 3-[2-hydroxy-3-[[3-oxo-5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[2-hydroxy-3-[[3-oxo-5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
The canonical SMILES for 3-[2-hydroxy-3-[[3-oxo-5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(/N=N/c3c(COCc4ccccc4)[nH]n(-c4ccc(C(F)(F)F)cc4)c3=O)c2O)c1.
What is the InChIKey of 3-[2-hydroxy-3-[[3-oxo-5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
The InChIKey is PUKBANXDTVUKKT-ULDVOPSXSA-N. The full InChI is InChI=1S/C31H23F3N4O5/c32-31(33,34)22-12-14-23(15-13-22)38-29(40)27(26(37-38)18-43-17-19-6-2-1-3-7-19)36-35-25-11-5-10-24(28(25)39)20-8-4-9-21(16-20)30(41)42/h1-16,37,39H,17-18H2,(H,41,42)/b36-35+.
What are the key properties of 3-[2-hydroxy-3-[[3-oxo-5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
3-[2-hydroxy-3-[[3-oxo-5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid has a molecular weight of 588.54 g/mol, XLogP of 7.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[[3-oxo-5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid is sourced from PubChem (CID 135703394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).