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

C14H13F3N2O4S — CID 126579574

IUPACethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1cccc(SC(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C14H13F3N2O4S/c1-2-22-13(20)9-4-3-5-11(24-14(15,16)17)10(9)8-23-12-6-7-19(21)18-12/h3-7,21H,2,8H2,1H3
InChIKeyCYSMNPXABRXJSQ-UHFFFAOYSA-N
MW362.33 g/mol
LogP3.49
Rot. Bonds6

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

ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate (PubChem CID 126579574) has the molecular formula C14H13F3N2O4S and a molecular weight of 362.33 g/mol. Its IUPAC name is ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate
PubChem CID126579574
Molecular FormulaC14H13F3N2O4S
Molecular Weight362.33 g/mol
Exact Mass362.05
IUPAC Nameethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1cccc(SC(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C14H13F3N2O4S/c1-2-22-13(20)9-4-3-5-11(24-14(15,16)17)10(9)8-23-12-6-7-19(21)18-12/h3-7,21H,2,8H2,1H3
InChIKeyCYSMNPXABRXJSQ-UHFFFAOYSA-N
XLogP3.49
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 53.49
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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Related Compounds

N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide
CID 126579668
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate
CID 126579222
ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126579791
N-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide
CID 157459494
3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
CID 126579651
methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate
CID 126575695
ethyl 3-fluoro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 159383303
ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate
CID 134640873
N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide
CID 126579759
ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-propylbenzoate
CID 160566932
propyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126576420
ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-en-2-ylbenzoate
CID 160994598

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate (CID 126579574) is ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate is CCOC(=O)c1cccc(SC(F)(F)F)c1COc1ccn(O)n1.
What is the InChIKey of ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate?
The InChIKey is CYSMNPXABRXJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4S/c1-2-22-13(20)9-4-3-5-11(24-14(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-(trifluoromethylsulfanyl)benzoate?
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate has a molecular weight of 362.33 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 126579574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).