3-[[2-(difluoromethylsulfanyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole

C11H9F2N3O4S — CID 126579463

IUPAC3-[[2-(difluoromethylsulfanyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
SMILESO=[N+]([O-])c1cccc(SC(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C11H9F2N3O4S/c12-11(13)21-9-3-1-2-8(16(18)19)7(9)6-20-10-4-5-15(17)14-10/h1-5,11,17H,6H2
InChIKeyATEYCXLQXWFHKU-UHFFFAOYSA-N
MW317.27 g/mol
LogP2.92
Rot. Bonds6

About 3-[[2-(difluoromethylsulfanyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole

3-[[2-(difluoromethylsulfanyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole (PubChem CID 126579463) has the molecular formula C11H9F2N3O4S and a molecular weight of 317.27 g/mol. Its IUPAC name is 3-[[2-(difluoromethylsulfanyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole.

Molecular Properties

Compound Name3-[[2-(difluoromethylsulfanyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
PubChem CID126579463
Molecular FormulaC11H9F2N3O4S
Molecular Weight317.27 g/mol
Exact Mass317.03
IUPAC Name3-[[2-(difluoromethylsulfanyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
SMILESO=[N+]([O-])c1cccc(SC(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C11H9F2N3O4S/c12-11(13)21-9-3-1-2-8(16(18)19)7(9)6-20-10-4-5-15(17)14-10/h1-5,11,17H,6H2
InChIKeyATEYCXLQXWFHKU-UHFFFAOYSA-N
XLogP2.92
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethylsulfanyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole?
The IUPAC name of 3-[[2-(difluoromethylsulfanyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole (CID 126579463) is 3-[[2-(difluoromethylsulfanyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole.
What is the SMILES notation for 3-[[2-(difluoromethylsulfanyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole?
The canonical SMILES for 3-[[2-(difluoromethylsulfanyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole is O=[N+]([O-])c1cccc(SC(F)F)c1COc1ccn(O)n1.
What is the InChIKey of 3-[[2-(difluoromethylsulfanyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole?
The InChIKey is ATEYCXLQXWFHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O4S/c12-11(13)21-9-3-1-2-8(16(18)19)7(9)6-20-10-4-5-15(17)14-10/h1-5,11,17H,6H2.
What are the key properties of 3-[[2-(difluoromethylsulfanyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole?
3-[[2-(difluoromethylsulfanyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole has a molecular weight of 317.27 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethylsulfanyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole is sourced from PubChem (CID 126579463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).