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

C14H13F3N2O4 — CID 126579373

IUPACethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cccc(C(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C14H13F3N2O4/c1-2-22-13(20)9-4-3-5-11(14(15,16)17)10(9)8-23-12-6-7-19(21)18-12/h3-7,21H,2,8H2,1H3
InChIKeyMYCAMIFAEPJTEG-UHFFFAOYSA-N
MW330.26 g/mol
LogP2.89
Rot. Bonds5

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

ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate (PubChem CID 126579373) has the molecular formula C14H13F3N2O4 and a molecular weight of 330.26 g/mol. Its IUPAC name is ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate
PubChem CID126579373
Molecular FormulaC14H13F3N2O4
Molecular Weight330.26 g/mol
Exact Mass330.08
IUPAC Nameethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cccc(C(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C14H13F3N2O4/c1-2-22-13(20)9-4-3-5-11(14(15,16)17)10(9)8-23-12-6-7-19(21)18-12/h3-7,21H,2,8H2,1H3
InChIKeyMYCAMIFAEPJTEG-UHFFFAOYSA-N
XLogP2.89
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 52.89
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 ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate (CID 126579373) is ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate is CCOC(=O)c1cccc(C(F)(F)F)c1COc1ccn(O)n1.
What is the InChIKey of ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate?
The InChIKey is MYCAMIFAEPJTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4/c1-2-22-13(20)9-4-3-5-11(14(15,16)17)10(9)8-23-12-6-7-19(21)18-12/h3-7,21H,2,8H2,1H3.
What are the key properties of ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate?
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate has a molecular weight of 330.26 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 126579373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).