4-fluoro-2-(3-formylpyrazol-1-yl)benzoic acid

C11H7FN2O3 — CID 165453024

IUPAC4-fluoro-2-(3-formylpyrazol-1-yl)benzoic acid
SMILESO=Cc1ccn(-c2cc(F)ccc2C(=O)O)n1
InChIInChI=1S/C11H7FN2O3/c12-7-1-2-9(11(16)17)10(5-7)14-4-3-8(6-15)13-14/h1-6H,(H,16,17)
InChIKeyKPKYCKYHGFKWIS-UHFFFAOYSA-N
MW234.19 g/mol
LogP1.52
Rot. Bonds3

About 4-fluoro-2-(3-formylpyrazol-1-yl)benzoic acid

4-fluoro-2-(3-formylpyrazol-1-yl)benzoic acid (PubChem CID 165453024) has the molecular formula C11H7FN2O3 and a molecular weight of 234.19 g/mol. Its IUPAC name is 4-fluoro-2-(3-formylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-(3-formylpyrazol-1-yl)benzoic acid
PubChem CID165453024
Molecular FormulaC11H7FN2O3
Molecular Weight234.19 g/mol
Exact Mass234.04
IUPAC Name4-fluoro-2-(3-formylpyrazol-1-yl)benzoic acid
SMILESO=Cc1ccn(-c2cc(F)ccc2C(=O)O)n1
InChIInChI=1S/C11H7FN2O3/c12-7-1-2-9(11(16)17)10(5-7)14-4-3-8(6-15)13-14/h1-6H,(H,16,17)
InChIKeyKPKYCKYHGFKWIS-UHFFFAOYSA-N
XLogP1.52
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(3-formylpyrazol-1-yl)benzoic acid?
The IUPAC name of 4-fluoro-2-(3-formylpyrazol-1-yl)benzoic acid (CID 165453024) is 4-fluoro-2-(3-formylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-fluoro-2-(3-formylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-fluoro-2-(3-formylpyrazol-1-yl)benzoic acid is O=Cc1ccn(-c2cc(F)ccc2C(=O)O)n1.
What is the InChIKey of 4-fluoro-2-(3-formylpyrazol-1-yl)benzoic acid?
The InChIKey is KPKYCKYHGFKWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O3/c12-7-1-2-9(11(16)17)10(5-7)14-4-3-8(6-15)13-14/h1-6H,(H,16,17).
What are the key properties of 4-fluoro-2-(3-formylpyrazol-1-yl)benzoic acid?
4-fluoro-2-(3-formylpyrazol-1-yl)benzoic acid has a molecular weight of 234.19 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(3-formylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 165453024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).