ethyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate

C14H15FN2O4S — CID 126576198

IUPACethyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESCCOC(=O)c1cccc(SCF)c1COc1ccn(O)n1
InChIInChI=1S/C14H15FN2O4S/c1-2-20-14(18)10-4-3-5-12(22-9-15)11(10)8-21-13-6-7-17(19)16-13/h3-7,19H,2,8-9H2,1H3
InChIKeyKGIKZTIYOKUJBJ-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.90
Rot. Bonds7

About ethyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate

ethyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (PubChem CID 126576198) has the molecular formula C14H15FN2O4S and a molecular weight of 326.35 g/mol. Its IUPAC name is ethyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
PubChem CID126576198
Molecular FormulaC14H15FN2O4S
Molecular Weight326.35 g/mol
Exact Mass326.07
IUPAC Nameethyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESCCOC(=O)c1cccc(SCF)c1COc1ccn(O)n1
InChIInChI=1S/C14H15FN2O4S/c1-2-20-14(18)10-4-3-5-12(22-9-15)11(10)8-21-13-6-7-17(19)16-13/h3-7,19H,2,8-9H2,1H3
InChIKeyKGIKZTIYOKUJBJ-UHFFFAOYSA-N
XLogP2.90
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The IUPAC name of ethyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (CID 126576198) is ethyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.
What is the SMILES notation for ethyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The canonical SMILES for ethyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is CCOC(=O)c1cccc(SCF)c1COc1ccn(O)n1.
What is the InChIKey of ethyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The InChIKey is KGIKZTIYOKUJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O4S/c1-2-20-14(18)10-4-3-5-12(22-9-15)11(10)8-21-13-6-7-17(19)16-13/h3-7,19H,2,8-9H2,1H3.
What are the key properties of ethyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
ethyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate has a molecular weight of 326.35 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 126576198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).