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

C15H17FN2O4S — CID 126579572

IUPACpropyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESCCCOC(=O)c1cccc(SCF)c1COc1ccn(O)n1
InChIInChI=1S/C15H17FN2O4S/c1-2-8-21-15(19)11-4-3-5-13(23-10-16)12(11)9-22-14-6-7-18(20)17-14/h3-7,20H,2,8-10H2,1H3
InChIKeyAINXORQTVTVOCZ-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.29
Rot. Bonds8

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

propyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (PubChem CID 126579572) has the molecular formula C15H17FN2O4S and a molecular weight of 340.38 g/mol. Its IUPAC name is propyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namepropyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
PubChem CID126579572
Molecular FormulaC15H17FN2O4S
Molecular Weight340.38 g/mol
Exact Mass340.09
IUPAC Namepropyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESCCCOC(=O)c1cccc(SCF)c1COc1ccn(O)n1
InChIInChI=1S/C15H17FN2O4S/c1-2-8-21-15(19)11-4-3-5-13(23-10-16)12(11)9-22-14-6-7-18(20)17-14/h3-7,20H,2,8-10H2,1H3
InChIKeyAINXORQTVTVOCZ-UHFFFAOYSA-N
XLogP3.29
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.29
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

propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate
CID 126579275
propyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126576420
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate
CID 126579574
propyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate
CID 155217904
3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
CID 126579651
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate
CID 126579222
propyl 3-(difluoromethoxy)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 159704171
propyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate
CID 155217951
ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126579791
propyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate
CID 161300654
3-[(2-ethylsulfanyl-6-iodophenyl)methoxy]-1-hydroxypyrazole
CID 126579425
methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate
CID 126575695

Frequently Asked Questions

What is the IUPAC name of propyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The IUPAC name of propyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (CID 126579572) is propyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.
What is the SMILES notation for propyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The canonical SMILES for propyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is CCCOC(=O)c1cccc(SCF)c1COc1ccn(O)n1.
What is the InChIKey of propyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The InChIKey is AINXORQTVTVOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O4S/c1-2-8-21-15(19)11-4-3-5-13(23-10-16)12(11)9-22-14-6-7-18(20)17-14/h3-7,20H,2,8-10H2,1H3.
What are the key properties of propyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
propyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate has a molecular weight of 340.38 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 126579572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).