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

C13H11F3N2O4S — CID 126576007

IUPACmethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1cccc(SC(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C13H11F3N2O4S/c1-21-12(19)8-3-2-4-10(23-13(14,15)16)9(8)7-22-11-5-6-18(20)17-11/h2-6,20H,7H2,1H3
InChIKeyCZNSAAVAKQJIFR-UHFFFAOYSA-N
MW348.30 g/mol
LogP3.10
Rot. Bonds5

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

methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate (PubChem CID 126576007) has the molecular formula C13H11F3N2O4S and a molecular weight of 348.30 g/mol. Its IUPAC name is methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate
PubChem CID126576007
Molecular FormulaC13H11F3N2O4S
Molecular Weight348.30 g/mol
Exact Mass348.04
IUPAC Namemethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1cccc(SC(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C13H11F3N2O4S/c1-21-12(19)8-3-2-4-10(23-13(14,15)16)9(8)7-22-11-5-6-18(20)17-11/h2-6,20H,7H2,1H3
InChIKeyCZNSAAVAKQJIFR-UHFFFAOYSA-N
XLogP3.10
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 53.10
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 methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate (CID 126576007) is methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate is COC(=O)c1cccc(SC(F)(F)F)c1COc1ccn(O)n1.
What is the InChIKey of methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate?
The InChIKey is CZNSAAVAKQJIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O4S/c1-21-12(19)8-3-2-4-10(23-13(14,15)16)9(8)7-22-11-5-6-18(20)17-11/h2-6,20H,7H2,1H3.
What are the key properties of methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate?
methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate has a molecular weight of 348.30 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 126576007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).