1-phenyl-5-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)pyrazole-3-carboxylic acid

C16H8F4N2O3 — CID 135406155

IUPAC1-phenyl-5-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2c(O)c(F)c(F)c(F)c2F)n(-c2ccccc2)n1
InChIInChI=1S/C16H8F4N2O3/c17-11-10(15(23)14(20)13(19)12(11)18)9-6-8(16(24)25)21-22(9)7-4-2-1-3-5-7/h1-6,23H,(H,24,25)
InChIKeyNPQPAGKQYGXBFL-UHFFFAOYSA-N
MW352.24 g/mol
LogP3.50
Rot. Bonds3

About 1-phenyl-5-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)pyrazole-3-carboxylic acid

1-phenyl-5-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)pyrazole-3-carboxylic acid (PubChem CID 135406155) has the molecular formula C16H8F4N2O3 and a molecular weight of 352.24 g/mol. Its IUPAC name is 1-phenyl-5-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-phenyl-5-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)pyrazole-3-carboxylic acid
PubChem CID135406155
Molecular FormulaC16H8F4N2O3
Molecular Weight352.24 g/mol
Exact Mass352.05
IUPAC Name1-phenyl-5-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2c(O)c(F)c(F)c(F)c2F)n(-c2ccccc2)n1
InChIInChI=1S/C16H8F4N2O3/c17-11-10(15(23)14(20)13(19)12(11)18)9-6-8(16(24)25)21-22(9)7-4-2-1-3-5-7/h1-6,23H,(H,24,25)
InChIKeyNPQPAGKQYGXBFL-UHFFFAOYSA-N
XLogP3.50
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-phenyl-5-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)pyrazole-3-carboxylic acid (CID 135406155) is 1-phenyl-5-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-phenyl-5-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-phenyl-5-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)pyrazole-3-carboxylic acid is O=C(O)c1cc(-c2c(O)c(F)c(F)c(F)c2F)n(-c2ccccc2)n1.
What is the InChIKey of 1-phenyl-5-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)pyrazole-3-carboxylic acid?
The InChIKey is NPQPAGKQYGXBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F4N2O3/c17-11-10(15(23)14(20)13(19)12(11)18)9-6-8(16(24)25)21-22(9)7-4-2-1-3-5-7/h1-6,23H,(H,24,25).
What are the key properties of 1-phenyl-5-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)pyrazole-3-carboxylic acid?
1-phenyl-5-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)pyrazole-3-carboxylic acid has a molecular weight of 352.24 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 135406155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).