3-[1-(3-fluorophenyl)pyrazol-4-yl]oxypropanoic acid

C12H11FN2O3 — CID 117229936

IUPAC3-[1-(3-fluorophenyl)pyrazol-4-yl]oxypropanoic acid
SMILESO=C(O)CCOc1cnn(-c2cccc(F)c2)c1
InChIInChI=1S/C12H11FN2O3/c13-9-2-1-3-10(6-9)15-8-11(7-14-15)18-5-4-12(16)17/h1-3,6-8H,4-5H2,(H,16,17)
InChIKeyNHLCDIMGLSSNCL-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.86
Rot. Bonds5

About 3-[1-(3-fluorophenyl)pyrazol-4-yl]oxypropanoic acid

3-[1-(3-fluorophenyl)pyrazol-4-yl]oxypropanoic acid (PubChem CID 117229936) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 3-[1-(3-fluorophenyl)pyrazol-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(3-fluorophenyl)pyrazol-4-yl]oxypropanoic acid
PubChem CID117229936
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name3-[1-(3-fluorophenyl)pyrazol-4-yl]oxypropanoic acid
SMILESO=C(O)CCOc1cnn(-c2cccc(F)c2)c1
InChIInChI=1S/C12H11FN2O3/c13-9-2-1-3-10(6-9)15-8-11(7-14-15)18-5-4-12(16)17/h1-3,6-8H,4-5H2,(H,16,17)
InChIKeyNHLCDIMGLSSNCL-UHFFFAOYSA-N
XLogP1.86
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluorophenyl)pyrazol-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(3-fluorophenyl)pyrazol-4-yl]oxypropanoic acid (CID 117229936) is 3-[1-(3-fluorophenyl)pyrazol-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(3-fluorophenyl)pyrazol-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(3-fluorophenyl)pyrazol-4-yl]oxypropanoic acid is O=C(O)CCOc1cnn(-c2cccc(F)c2)c1.
What is the InChIKey of 3-[1-(3-fluorophenyl)pyrazol-4-yl]oxypropanoic acid?
The InChIKey is NHLCDIMGLSSNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c13-9-2-1-3-10(6-9)15-8-11(7-14-15)18-5-4-12(16)17/h1-3,6-8H,4-5H2,(H,16,17).
What are the key properties of 3-[1-(3-fluorophenyl)pyrazol-4-yl]oxypropanoic acid?
3-[1-(3-fluorophenyl)pyrazol-4-yl]oxypropanoic acid has a molecular weight of 250.23 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluorophenyl)pyrazol-4-yl]oxypropanoic acid is sourced from PubChem (CID 117229936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).