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

C13H12F2N2O4S — CID 126579243

IUPACmethyl 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESCOC(=O)c1cccc(SC(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C13H12F2N2O4S/c1-20-12(18)8-3-2-4-10(22-13(14)15)9(8)7-21-11-5-6-17(19)16-11/h2-6,13,19H,7H2,1H3
InChIKeyYRPQLCDYHQYJGX-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.80
Rot. Bonds6

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

methyl 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (PubChem CID 126579243) has the molecular formula C13H12F2N2O4S and a molecular weight of 330.31 g/mol. Its IUPAC name is methyl 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
PubChem CID126579243
Molecular FormulaC13H12F2N2O4S
Molecular Weight330.31 g/mol
Exact Mass330.05
IUPAC Namemethyl 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESCOC(=O)c1cccc(SC(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C13H12F2N2O4S/c1-20-12(18)8-3-2-4-10(22-13(14)15)9(8)7-21-11-5-6-17(19)16-11/h2-6,13,19H,7H2,1H3
InChIKeyYRPQLCDYHQYJGX-UHFFFAOYSA-N
XLogP2.80
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.80
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 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The IUPAC name of methyl 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (CID 126579243) is methyl 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.
What is the SMILES notation for methyl 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The canonical SMILES for methyl 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is COC(=O)c1cccc(SC(F)F)c1COc1ccn(O)n1.
What is the InChIKey of methyl 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The InChIKey is YRPQLCDYHQYJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O4S/c1-20-12(18)8-3-2-4-10(22-13(14)15)9(8)7-21-11-5-6-17(19)16-11/h2-6,13,19H,7H2,1H3.
What are the key properties of methyl 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
methyl 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate has a molecular weight of 330.31 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 126579243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).