1-hydroxy-3-[[2-nitro-6-(trifluoromethylsulfanyl)phenyl]methoxy]pyrazole

C11H8F3N3O4S — CID 126579183

IUPAC1-hydroxy-3-[[2-nitro-6-(trifluoromethylsulfanyl)phenyl]methoxy]pyrazole
SMILESO=[N+]([O-])c1cccc(SC(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C11H8F3N3O4S/c12-11(13,14)22-9-3-1-2-8(17(19)20)7(9)6-21-10-4-5-16(18)15-10/h1-5,18H,6H2
InChIKeyVBDRREBXNCKKSM-UHFFFAOYSA-N
MW335.26 g/mol
LogP3.22
Rot. Bonds5

About 1-hydroxy-3-[[2-nitro-6-(trifluoromethylsulfanyl)phenyl]methoxy]pyrazole

1-hydroxy-3-[[2-nitro-6-(trifluoromethylsulfanyl)phenyl]methoxy]pyrazole (PubChem CID 126579183) has the molecular formula C11H8F3N3O4S and a molecular weight of 335.26 g/mol. Its IUPAC name is 1-hydroxy-3-[[2-nitro-6-(trifluoromethylsulfanyl)phenyl]methoxy]pyrazole.

Molecular Properties

Compound Name1-hydroxy-3-[[2-nitro-6-(trifluoromethylsulfanyl)phenyl]methoxy]pyrazole
PubChem CID126579183
Molecular FormulaC11H8F3N3O4S
Molecular Weight335.26 g/mol
Exact Mass335.02
IUPAC Name1-hydroxy-3-[[2-nitro-6-(trifluoromethylsulfanyl)phenyl]methoxy]pyrazole
SMILESO=[N+]([O-])c1cccc(SC(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C11H8F3N3O4S/c12-11(13,14)22-9-3-1-2-8(17(19)20)7(9)6-21-10-4-5-16(18)15-10/h1-5,18H,6H2
InChIKeyVBDRREBXNCKKSM-UHFFFAOYSA-N
XLogP3.22
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 53.22
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 1-hydroxy-3-[[2-nitro-6-(trifluoromethylsulfanyl)phenyl]methoxy]pyrazole?
The IUPAC name of 1-hydroxy-3-[[2-nitro-6-(trifluoromethylsulfanyl)phenyl]methoxy]pyrazole (CID 126579183) is 1-hydroxy-3-[[2-nitro-6-(trifluoromethylsulfanyl)phenyl]methoxy]pyrazole.
What is the SMILES notation for 1-hydroxy-3-[[2-nitro-6-(trifluoromethylsulfanyl)phenyl]methoxy]pyrazole?
The canonical SMILES for 1-hydroxy-3-[[2-nitro-6-(trifluoromethylsulfanyl)phenyl]methoxy]pyrazole is O=[N+]([O-])c1cccc(SC(F)(F)F)c1COc1ccn(O)n1.
What is the InChIKey of 1-hydroxy-3-[[2-nitro-6-(trifluoromethylsulfanyl)phenyl]methoxy]pyrazole?
The InChIKey is VBDRREBXNCKKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O4S/c12-11(13,14)22-9-3-1-2-8(17(19)20)7(9)6-21-10-4-5-16(18)15-10/h1-5,18H,6H2.
What are the key properties of 1-hydroxy-3-[[2-nitro-6-(trifluoromethylsulfanyl)phenyl]methoxy]pyrazole?
1-hydroxy-3-[[2-nitro-6-(trifluoromethylsulfanyl)phenyl]methoxy]pyrazole has a molecular weight of 335.26 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[[2-nitro-6-(trifluoromethylsulfanyl)phenyl]methoxy]pyrazole is sourced from PubChem (CID 126579183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).