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

C11H9F2N3O4 — CID 126579789

IUPAC3-[[2-(difluoromethyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
SMILESO=[N+]([O-])c1cccc(C(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C11H9F2N3O4/c12-11(13)7-2-1-3-9(16(18)19)8(7)6-20-10-4-5-15(17)14-10/h1-5,11,17H,6H2
InChIKeyGTAZJQREWQAEQB-UHFFFAOYSA-N
MW285.21 g/mol
LogP2.55
Rot. Bonds5

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

3-[[2-(difluoromethyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole (PubChem CID 126579789) has the molecular formula C11H9F2N3O4 and a molecular weight of 285.21 g/mol. Its IUPAC name is 3-[[2-(difluoromethyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole.

Molecular Properties

Compound Name3-[[2-(difluoromethyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
PubChem CID126579789
Molecular FormulaC11H9F2N3O4
Molecular Weight285.21 g/mol
Exact Mass285.06
IUPAC Name3-[[2-(difluoromethyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
SMILESO=[N+]([O-])c1cccc(C(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C11H9F2N3O4/c12-11(13)7-2-1-3-9(16(18)19)8(7)6-20-10-4-5-15(17)14-10/h1-5,11,17H,6H2
InChIKeyGTAZJQREWQAEQB-UHFFFAOYSA-N
XLogP2.55
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

3-(Fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
CID 126576181
1-Hydroxy-3-[[2-nitro-6-(trifluoromethyl)phenyl]methoxy]pyrazole
CID 126579167
3-[[2-(Fluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
CID 126579178
2-[(1-Hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)aniline
CID 126579182
1-Hydroxy-3-[[2-nitro-6-(trifluoromethylsulfanyl)phenyl]methoxy]pyrazole
CID 126579183
3-[[2-(Fluoromethyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
CID 126579312
1-Hydroxy-3-[[2-nitro-6-(trifluoromethoxy)phenyl]methoxy]pyrazole
CID 126579314
3-[[2-(Difluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
CID 126579461
3-[[2-(Difluoromethylsulfanyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
CID 126579463
3-[[2-(Fluoromethylsulfanyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
CID 126579471
3-(Difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
CID 126579523
3-[[2-(Fluoromethyl)-6-iodophenyl]methoxy]-1-hydroxypyrazole
CID 126579646

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole?
The IUPAC name of 3-[[2-(difluoromethyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole (CID 126579789) is 3-[[2-(difluoromethyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole.
What is the SMILES notation for 3-[[2-(difluoromethyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole?
The canonical SMILES for 3-[[2-(difluoromethyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole is O=[N+]([O-])c1cccc(C(F)F)c1COc1ccn(O)n1.
What is the InChIKey of 3-[[2-(difluoromethyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole?
The InChIKey is GTAZJQREWQAEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O4/c12-11(13)7-2-1-3-9(16(18)19)8(7)6-20-10-4-5-15(17)14-10/h1-5,11,17H,6H2.
What are the key properties of 3-[[2-(difluoromethyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole?
3-[[2-(difluoromethyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole has a molecular weight of 285.21 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole is sourced from PubChem (CID 126579789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).