3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid

C12H11FN2O4 — CID 126579177

IUPAC3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
SMILESO=C(O)c1cccc(CF)c1COc1ccn(O)n1
InChIInChI=1S/C12H11FN2O4/c13-6-8-2-1-3-9(12(16)17)10(8)7-19-11-4-5-15(18)14-11/h1-5,18H,6-7H2,(H,16,17)
InChIKeyZSPNGLMFXGPJLJ-UHFFFAOYSA-N
MW266.23 g/mol
LogP1.87
Rot. Bonds5

About 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid

3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid (PubChem CID 126579177) has the molecular formula C12H11FN2O4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
PubChem CID126579177
Molecular FormulaC12H11FN2O4
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Name3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
SMILESO=C(O)c1cccc(CF)c1COc1ccn(O)n1
InChIInChI=1S/C12H11FN2O4/c13-6-8-2-1-3-9(12(16)17)10(8)7-19-11-4-5-15(18)14-11/h1-5,18H,6-7H2,(H,16,17)
InChIKeyZSPNGLMFXGPJLJ-UHFFFAOYSA-N
XLogP1.87
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid?
The IUPAC name of 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid (CID 126579177) is 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid.
What is the SMILES notation for 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid?
The canonical SMILES for 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid is O=C(O)c1cccc(CF)c1COc1ccn(O)n1.
What is the InChIKey of 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid?
The InChIKey is ZSPNGLMFXGPJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4/c13-6-8-2-1-3-9(12(16)17)10(8)7-19-11-4-5-15(18)14-11/h1-5,18H,6-7H2,(H,16,17).
What are the key properties of 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid?
3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid has a molecular weight of 266.23 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 126579177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).