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

C23H15F3N4O4 — CID 135703393

IUPAC3-[2-hydroxy-3-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(/N=N/c3c[nH]n(-c4ccc(C(F)(F)F)cc4)c3=O)c2O)c1
InChIInChI=1S/C23H15F3N4O4/c24-23(25,26)15-7-9-16(10-8-15)30-21(32)19(12-27-30)29-28-18-6-2-5-17(20(18)31)13-3-1-4-14(11-13)22(33)34/h1-12,27,31H,(H,33,34)/b29-28+
InChIKeyTXTGDMLCGPMKDZ-ZQHSETAFSA-N
MW468.39 g/mol
LogP5.67
Rot. Bonds5

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

3-[2-hydroxy-3-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid (PubChem CID 135703393) has the molecular formula C23H15F3N4O4 and a molecular weight of 468.39 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
PubChem CID135703393
Molecular FormulaC23H15F3N4O4
Molecular Weight468.39 g/mol
Exact Mass468.10
IUPAC Name3-[2-hydroxy-3-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(/N=N/c3c[nH]n(-c4ccc(C(F)(F)F)cc4)c3=O)c2O)c1
InChIInChI=1S/C23H15F3N4O4/c24-23(25,26)15-7-9-16(10-8-15)30-21(32)19(12-27-30)29-28-18-6-2-5-17(20(18)31)13-3-1-4-14(11-13)22(33)34/h1-12,27,31H,(H,33,34)/b29-28+
InChIKeyTXTGDMLCGPMKDZ-ZQHSETAFSA-N
XLogP5.67
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.39
LogP ≤ 55.67
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
The IUPAC name of 3-[2-hydroxy-3-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid (CID 135703393) is 3-[2-hydroxy-3-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[2-hydroxy-3-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
The canonical SMILES for 3-[2-hydroxy-3-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(/N=N/c3c[nH]n(-c4ccc(C(F)(F)F)cc4)c3=O)c2O)c1.
What is the InChIKey of 3-[2-hydroxy-3-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
The InChIKey is TXTGDMLCGPMKDZ-ZQHSETAFSA-N. The full InChI is InChI=1S/C23H15F3N4O4/c24-23(25,26)15-7-9-16(10-8-15)30-21(32)19(12-27-30)29-28-18-6-2-5-17(20(18)31)13-3-1-4-14(11-13)22(33)34/h1-12,27,31H,(H,33,34)/b29-28+.
What are the key properties of 3-[2-hydroxy-3-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid?
3-[2-hydroxy-3-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid has a molecular weight of 468.39 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid is sourced from PubChem (CID 135703393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).