[3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl] cyanate

C11H8FN3O3 — CID 126579162

IUPAC[3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl] cyanate
SMILESN#COc1cccc(F)c1COc1ccn(O)n1
InChIInChI=1S/C11H8FN3O3/c12-9-2-1-3-10(18-7-13)8(9)6-17-11-4-5-15(16)14-11/h1-5,16H,6H2
InChIKeyRJMODJTXHIRMOX-UHFFFAOYSA-N
MW249.20 g/mol
LogP1.70
Rot. Bonds4

About [3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl] cyanate

[3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl] cyanate (PubChem CID 126579162) has the molecular formula C11H8FN3O3 and a molecular weight of 249.20 g/mol. Its IUPAC name is [3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl] cyanate.

Molecular Properties

Compound Name[3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl] cyanate
PubChem CID126579162
Molecular FormulaC11H8FN3O3
Molecular Weight249.20 g/mol
Exact Mass249.05
IUPAC Name[3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl] cyanate
SMILESN#COc1cccc(F)c1COc1ccn(O)n1
InChIInChI=1S/C11H8FN3O3/c12-9-2-1-3-10(18-7-13)8(9)6-17-11-4-5-15(16)14-11/h1-5,16H,6H2
InChIKeyRJMODJTXHIRMOX-UHFFFAOYSA-N
XLogP1.70
TPSA80.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'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]phenyl] cyanate?
The IUPAC name of [3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl] cyanate (CID 126579162) is [3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl] cyanate.
What is the SMILES notation for [3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl] cyanate?
The canonical SMILES for [3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl] cyanate is N#COc1cccc(F)c1COc1ccn(O)n1.
What is the InChIKey of [3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl] cyanate?
The InChIKey is RJMODJTXHIRMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O3/c12-9-2-1-3-10(18-7-13)8(9)6-17-11-4-5-15(16)14-11/h1-5,16H,6H2.
What are the key properties of [3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl] cyanate?
[3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl] cyanate has a molecular weight of 249.20 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl] cyanate is sourced from PubChem (CID 126579162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).