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

C25H19F3N4O4 — CID 135703392

IUPAC3-[3-[[5-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCCc1[nH]n(-c2ccc(C(F)(F)F)cc2)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C25H19F3N4O4/c1-2-19-21(23(34)32(31-19)17-11-9-16(10-12-17)25(26,27)28)30-29-20-8-4-7-18(22(20)33)14-5-3-6-15(13-14)24(35)36/h3-13,31,33H,2H2,1H3,(H,35,36)/b30-29+
InChIKeyKFFUSLNMTAAGPT-QVIHXGFCSA-N
MW496.45 g/mol
LogP6.23
Rot. Bonds6

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

3-[3-[[5-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (PubChem CID 135703392) has the molecular formula C25H19F3N4O4 and a molecular weight of 496.45 g/mol. Its IUPAC name is 3-[3-[[5-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[5-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
PubChem CID135703392
Molecular FormulaC25H19F3N4O4
Molecular Weight496.45 g/mol
Exact Mass496.14
IUPAC Name3-[3-[[5-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCCc1[nH]n(-c2ccc(C(F)(F)F)cc2)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C25H19F3N4O4/c1-2-19-21(23(34)32(31-19)17-11-9-16(10-12-17)25(26,27)28)30-29-20-8-4-7-18(22(20)33)14-5-3-6-15(13-14)24(35)36/h3-13,31,33H,2H2,1H3,(H,35,36)/b30-29+
InChIKeyKFFUSLNMTAAGPT-QVIHXGFCSA-N
XLogP6.23
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.45
LogP ≤ 56.23
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-[3-[[5-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[[5-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (CID 135703392) is 3-[3-[[5-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[5-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[[5-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is CCc1[nH]n(-c2ccc(C(F)(F)F)cc2)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O.
What is the InChIKey of 3-[3-[[5-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The InChIKey is KFFUSLNMTAAGPT-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H19F3N4O4/c1-2-19-21(23(34)32(31-19)17-11-9-16(10-12-17)25(26,27)28)30-29-20-8-4-7-18(22(20)33)14-5-3-6-15(13-14)24(35)36/h3-13,31,33H,2H2,1H3,(H,35,36)/b30-29+.
What are the key properties of 3-[3-[[5-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
3-[3-[[5-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid has a molecular weight of 496.45 g/mol, XLogP of 6.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 135703392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).