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

C11H9FN2O4 — CID 126576419

IUPAC3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
SMILESO=C(O)c1cccc(F)c1COc1ccn(O)n1
InChIInChI=1S/C11H9FN2O4/c12-9-3-1-2-7(11(15)16)8(9)6-18-10-4-5-14(17)13-10/h1-5,17H,6H2,(H,15,16)
InChIKeyFYJBVVNKKZFGPI-UHFFFAOYSA-N
MW252.20 g/mol
LogP1.54
Rot. Bonds4

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

3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid (PubChem CID 126576419) has the molecular formula C11H9FN2O4 and a molecular weight of 252.20 g/mol. Its IUPAC name is 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
PubChem CID126576419
Molecular FormulaC11H9FN2O4
Molecular Weight252.20 g/mol
Exact Mass252.05
IUPAC Name3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
SMILESO=C(O)c1cccc(F)c1COc1ccn(O)n1
InChIInChI=1S/C11H9FN2O4/c12-9-3-1-2-7(11(15)16)8(9)6-18-10-4-5-14(17)13-10/h1-5,17H,6H2,(H,15,16)
InChIKeyFYJBVVNKKZFGPI-UHFFFAOYSA-N
XLogP1.54
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 51.54
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-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid?
The IUPAC name of 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid (CID 126576419) is 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid?
The canonical SMILES for 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid is O=C(O)c1cccc(F)c1COc1ccn(O)n1.
What is the InChIKey of 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid?
The InChIKey is FYJBVVNKKZFGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O4/c12-9-3-1-2-7(11(15)16)8(9)6-18-10-4-5-14(17)13-10/h1-5,17H,6H2,(H,15,16).
What are the key properties of 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid?
3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid has a molecular weight of 252.20 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 126576419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).