methyl 2-[5-(2-fluoro-4-methylphenyl)-1-hydroxypyrazol-3-yl]oxyacetate

C13H13FN2O4 — CID 163289752

IUPACmethyl 2-[5-(2-fluoro-4-methylphenyl)-1-hydroxypyrazol-3-yl]oxyacetate
SMILESCOC(=O)COc1cc(-c2ccc(C)cc2F)n(O)n1
InChIInChI=1S/C13H13FN2O4/c1-8-3-4-9(10(14)5-8)11-6-12(15-16(11)18)20-7-13(17)19-2/h3-6,18H,7H2,1-2H3
InChIKeyOVROVMKVMPLQGN-UHFFFAOYSA-N
MW280.26 g/mol
LogP1.79
Rot. Bonds4

About methyl 2-[5-(2-fluoro-4-methylphenyl)-1-hydroxypyrazol-3-yl]oxyacetate

methyl 2-[5-(2-fluoro-4-methylphenyl)-1-hydroxypyrazol-3-yl]oxyacetate (PubChem CID 163289752) has the molecular formula C13H13FN2O4 and a molecular weight of 280.26 g/mol. Its IUPAC name is methyl 2-[5-(2-fluoro-4-methylphenyl)-1-hydroxypyrazol-3-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[5-(2-fluoro-4-methylphenyl)-1-hydroxypyrazol-3-yl]oxyacetate
PubChem CID163289752
Molecular FormulaC13H13FN2O4
Molecular Weight280.26 g/mol
Exact Mass280.09
IUPAC Namemethyl 2-[5-(2-fluoro-4-methylphenyl)-1-hydroxypyrazol-3-yl]oxyacetate
SMILESCOC(=O)COc1cc(-c2ccc(C)cc2F)n(O)n1
InChIInChI=1S/C13H13FN2O4/c1-8-3-4-9(10(14)5-8)11-6-12(15-16(11)18)20-7-13(17)19-2/h3-6,18H,7H2,1-2H3
InChIKeyOVROVMKVMPLQGN-UHFFFAOYSA-N
XLogP1.79
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 51.79
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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Related Compounds

methyl 2-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]oxyacetate
CID 167058142
methyl 2-[2-[5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]oxyacetyl]oxypropanoate
CID 167058186
ethyl 2-[5-(5-chloro-2-pyridinyl)-1-hydroxypyrazol-3-yl]oxyacetate
CID 174197848
methyl 2-[5-(2-ethylphenyl)-1-methylpyrazol-3-yl]oxyacetate
CID 163289746
methyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 167233702
methyl 2-(2,5-dimethylphenoxy)acetate
CID 729953
methyl 2-[[5-(4-fluoro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 170443408
methyl 2-(1-methyl-5-pyrimidin-5-ylpyrazol-3-yl)oxyacetate
CID 163289689
ethane;methyl 2-[5-(3-chlorophenyl)-1-methylpyrazol-3-yl]oxyacetate
CID 163289733
methyl 2-[5-(3-chloro-2-pyridinyl)-1-methylpyrazol-3-yl]oxyacetate
CID 174197193
oxolan-3-ylmethyl 2-[5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]oxyacetate
CID 167065109
methyl 2-(2,4-difluorophenoxy)acetate
CID 23434554

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-fluoro-4-methylphenyl)-1-hydroxypyrazol-3-yl]oxyacetate?
The IUPAC name of methyl 2-[5-(2-fluoro-4-methylphenyl)-1-hydroxypyrazol-3-yl]oxyacetate (CID 163289752) is methyl 2-[5-(2-fluoro-4-methylphenyl)-1-hydroxypyrazol-3-yl]oxyacetate.
What is the SMILES notation for methyl 2-[5-(2-fluoro-4-methylphenyl)-1-hydroxypyrazol-3-yl]oxyacetate?
The canonical SMILES for methyl 2-[5-(2-fluoro-4-methylphenyl)-1-hydroxypyrazol-3-yl]oxyacetate is COC(=O)COc1cc(-c2ccc(C)cc2F)n(O)n1.
What is the InChIKey of methyl 2-[5-(2-fluoro-4-methylphenyl)-1-hydroxypyrazol-3-yl]oxyacetate?
The InChIKey is OVROVMKVMPLQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4/c1-8-3-4-9(10(14)5-8)11-6-12(15-16(11)18)20-7-13(17)19-2/h3-6,18H,7H2,1-2H3.
What are the key properties of methyl 2-[5-(2-fluoro-4-methylphenyl)-1-hydroxypyrazol-3-yl]oxyacetate?
methyl 2-[5-(2-fluoro-4-methylphenyl)-1-hydroxypyrazol-3-yl]oxyacetate has a molecular weight of 280.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-fluoro-4-methylphenyl)-1-hydroxypyrazol-3-yl]oxyacetate is sourced from PubChem (CID 163289752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).