methyl 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate

C12H11FN2O4 — CID 126579227

IUPACmethyl 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESCOC(=O)c1cccc(F)c1COc1ccn(O)n1
InChIInChI=1S/C12H11FN2O4/c1-18-12(16)8-3-2-4-10(13)9(8)7-19-11-5-6-15(17)14-11/h2-6,17H,7H2,1H3
InChIKeyJYXQHECRAYFCFU-UHFFFAOYSA-N
MW266.23 g/mol
LogP1.63
Rot. Bonds4

About methyl 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate

methyl 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (PubChem CID 126579227) has the molecular formula C12H11FN2O4 and a molecular weight of 266.23 g/mol. Its IUPAC name is methyl 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
PubChem CID126579227
Molecular FormulaC12H11FN2O4
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Namemethyl 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESCOC(=O)c1cccc(F)c1COc1ccn(O)n1
InChIInChI=1S/C12H11FN2O4/c1-18-12(16)8-3-2-4-10(13)9(8)7-19-11-5-6-15(17)14-11/h2-6,17H,7H2,1H3
InChIKeyJYXQHECRAYFCFU-UHFFFAOYSA-N
XLogP1.63
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The IUPAC name of methyl 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (CID 126579227) is methyl 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The canonical SMILES for methyl 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is COC(=O)c1cccc(F)c1COc1ccn(O)n1.
What is the InChIKey of methyl 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The InChIKey is JYXQHECRAYFCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4/c1-18-12(16)8-3-2-4-10(13)9(8)7-19-11-5-6-15(17)14-11/h2-6,17H,7H2,1H3.
What are the key properties of methyl 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
methyl 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate has a molecular weight of 266.23 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 126579227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).