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

C13H13FN2O4 — CID 126576011

IUPACmethyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESCOC(=O)c1cccc(CF)c1COc1ccn(O)n1
InChIInChI=1S/C13H13FN2O4/c1-19-13(17)10-4-2-3-9(7-14)11(10)8-20-12-5-6-16(18)15-12/h2-6,18H,7-8H2,1H3
InChIKeyRXHRBZKEGOJBCD-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.96
Rot. Bonds5

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

methyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (PubChem CID 126576011) has the molecular formula C13H13FN2O4 and a molecular weight of 280.25 g/mol. Its IUPAC name is methyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
PubChem CID126576011
Molecular FormulaC13H13FN2O4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Namemethyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESCOC(=O)c1cccc(CF)c1COc1ccn(O)n1
InChIInChI=1S/C13H13FN2O4/c1-19-13(17)10-4-2-3-9(7-14)11(10)8-20-12-5-6-16(18)15-12/h2-6,18H,7-8H2,1H3
InChIKeyRXHRBZKEGOJBCD-UHFFFAOYSA-N
XLogP1.96
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.96
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-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The IUPAC name of methyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (CID 126576011) is methyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.
What is the SMILES notation for methyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The canonical SMILES for methyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is COC(=O)c1cccc(CF)c1COc1ccn(O)n1.
What is the InChIKey of methyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The InChIKey is RXHRBZKEGOJBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4/c1-19-13(17)10-4-2-3-9(7-14)11(10)8-20-12-5-6-16(18)15-12/h2-6,18H,7-8H2,1H3.
What are the key properties of methyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
methyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate has a molecular weight of 280.25 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 126576011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).