3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylic acid

C8H7F5N2O3 — CID 118141426

IUPAC3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(CCC(F)(F)C(F)(F)F)[nH]1
InChIInChI=1S/C8H7F5N2O3/c9-7(10,8(11,12)13)1-2-15-5(16)3-4(14-15)6(17)18/h3,14H,1-2H2,(H,17,18)
InChIKeyRYKPJUFGAGTZMF-UHFFFAOYSA-N
MW274.14 g/mol
LogP1.46
Rot. Bonds4

About 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylic acid

3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 118141426) has the molecular formula C8H7F5N2O3 and a molecular weight of 274.14 g/mol. Its IUPAC name is 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylic acid
PubChem CID118141426
Molecular FormulaC8H7F5N2O3
Molecular Weight274.14 g/mol
Exact Mass274.04
IUPAC Name3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(CCC(F)(F)C(F)(F)F)[nH]1
InChIInChI=1S/C8H7F5N2O3/c9-7(10,8(11,12)13)1-2-15-5(16)3-4(14-15)6(17)18/h3,14H,1-2H2,(H,17,18)
InChIKeyRYKPJUFGAGTZMF-UHFFFAOYSA-N
XLogP1.46
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylic acid (CID 118141426) is 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(=O)n(CCC(F)(F)C(F)(F)F)[nH]1.
What is the InChIKey of 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is RYKPJUFGAGTZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5N2O3/c9-7(10,8(11,12)13)1-2-15-5(16)3-4(14-15)6(17)18/h3,14H,1-2H2,(H,17,18).
What are the key properties of 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylic acid?
3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 274.14 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 118141426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).