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

C25H19F3N4O4S — CID 135779901

IUPAC3-[2-hydroxy-3-[[3-(methylsulfanylmethyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
SMILESCSCC1=NN(c2ccc(C(F)(F)F)cc2)C(=O)C1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C25H19F3N4O4S/c1-37-13-20-21(23(34)32(31-20)17-10-8-16(9-11-17)25(26,27)28)30-29-19-7-3-6-18(22(19)33)14-4-2-5-15(12-14)24(35)36/h2-12,21,33H,13H2,1H3,(H,35,36)/b30-29+
InChIKeyJDEFZXFISYHFFI-QVIHXGFCSA-N
MW528.51 g/mol
LogP5.99
Rot. Bonds7

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

3-[2-hydroxy-3-[[3-(methylsulfanylmethyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid (PubChem CID 135779901) has the molecular formula C25H19F3N4O4S and a molecular weight of 528.51 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[3-(methylsulfanylmethyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3-[[3-(methylsulfanylmethyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
PubChem CID135779901
Molecular FormulaC25H19F3N4O4S
Molecular Weight528.51 g/mol
Exact Mass528.11
IUPAC Name3-[2-hydroxy-3-[[3-(methylsulfanylmethyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
SMILESCSCC1=NN(c2ccc(C(F)(F)F)cc2)C(=O)C1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C25H19F3N4O4S/c1-37-13-20-21(23(34)32(31-20)17-10-8-16(9-11-17)25(26,27)28)30-29-19-7-3-6-18(22(19)33)14-4-2-5-15(12-14)24(35)36/h2-12,21,33H,13H2,1H3,(H,35,36)/b30-29+
InChIKeyJDEFZXFISYHFFI-QVIHXGFCSA-N
XLogP5.99
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 55.99
H-Bond Donors ≤ 52
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

3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
CID 135469604
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CID 135508156
3-[3-[[5-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
CID 135438399
3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid
CID 136595948
3-[3-[[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
CID 10184772
3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 68949773
3-[3-[(1-benzyl-5-chloro-2-hydroxyindol-3-yl)diazenyl]-2-hydroxyphenyl]benzoic acid
CID 135424907
3-(3-amino-2-hydroxyphenyl)benzoic acid;hydrobromide
CID 57483789
3-(2-hydroxyphenyl)benzoic acid;hydrochloride
CID 174448662
N-[(4S)-4-[(2-hydroxyphenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetamide
CID 136919302
3-[3-[[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]amino]-nitrosoamino]-2-hydroxyphenyl]benzoic acid
CID 155891788
3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol
CID 162182546

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[[3-(methylsulfanylmethyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
The IUPAC name of 3-[2-hydroxy-3-[[3-(methylsulfanylmethyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid (CID 135779901) is 3-[2-hydroxy-3-[[3-(methylsulfanylmethyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[2-hydroxy-3-[[3-(methylsulfanylmethyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
The canonical SMILES for 3-[2-hydroxy-3-[[3-(methylsulfanylmethyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid is CSCC1=NN(c2ccc(C(F)(F)F)cc2)C(=O)C1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O.
What is the InChIKey of 3-[2-hydroxy-3-[[3-(methylsulfanylmethyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
The InChIKey is JDEFZXFISYHFFI-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H19F3N4O4S/c1-37-13-20-21(23(34)32(31-20)17-10-8-16(9-11-17)25(26,27)28)30-29-19-7-3-6-18(22(19)33)14-4-2-5-15(12-14)24(35)36/h2-12,21,33H,13H2,1H3,(H,35,36)/b30-29+.
What are the key properties of 3-[2-hydroxy-3-[[3-(methylsulfanylmethyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
3-[2-hydroxy-3-[[3-(methylsulfanylmethyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid has a molecular weight of 528.51 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[[3-(methylsulfanylmethyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid is sourced from PubChem (CID 135779901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).