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

C11H8F3N3O4 — CID 126579167

IUPAC1-hydroxy-3-[[2-nitro-6-(trifluoromethyl)phenyl]methoxy]pyrazole
SMILESO=[N+]([O-])c1cccc(C(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C11H8F3N3O4/c12-11(13,14)8-2-1-3-9(17(19)20)7(8)6-21-10-4-5-16(18)15-10/h1-5,18H,6H2
InChIKeyYTSBPEDLOYQBRU-UHFFFAOYSA-N
MW303.20 g/mol
LogP2.63
Rot. Bonds4

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

1-hydroxy-3-[[2-nitro-6-(trifluoromethyl)phenyl]methoxy]pyrazole (PubChem CID 126579167) has the molecular formula C11H8F3N3O4 and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-hydroxy-3-[[2-nitro-6-(trifluoromethyl)phenyl]methoxy]pyrazole.

Molecular Properties

Compound Name1-hydroxy-3-[[2-nitro-6-(trifluoromethyl)phenyl]methoxy]pyrazole
PubChem CID126579167
Molecular FormulaC11H8F3N3O4
Molecular Weight303.20 g/mol
Exact Mass303.05
IUPAC Name1-hydroxy-3-[[2-nitro-6-(trifluoromethyl)phenyl]methoxy]pyrazole
SMILESO=[N+]([O-])c1cccc(C(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C11H8F3N3O4/c12-11(13,14)8-2-1-3-9(17(19)20)7(8)6-21-10-4-5-16(18)15-10/h1-5,18H,6H2
InChIKeyYTSBPEDLOYQBRU-UHFFFAOYSA-N
XLogP2.63
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 52.63
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
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
3-[[2-(Difluoromethyl)-6-iodophenyl]methoxy]-1-hydroxypyrazole
CID 126579647

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[[2-nitro-6-(trifluoromethyl)phenyl]methoxy]pyrazole?
The IUPAC name of 1-hydroxy-3-[[2-nitro-6-(trifluoromethyl)phenyl]methoxy]pyrazole (CID 126579167) is 1-hydroxy-3-[[2-nitro-6-(trifluoromethyl)phenyl]methoxy]pyrazole.
What is the SMILES notation for 1-hydroxy-3-[[2-nitro-6-(trifluoromethyl)phenyl]methoxy]pyrazole?
The canonical SMILES for 1-hydroxy-3-[[2-nitro-6-(trifluoromethyl)phenyl]methoxy]pyrazole is O=[N+]([O-])c1cccc(C(F)(F)F)c1COc1ccn(O)n1.
What is the InChIKey of 1-hydroxy-3-[[2-nitro-6-(trifluoromethyl)phenyl]methoxy]pyrazole?
The InChIKey is YTSBPEDLOYQBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O4/c12-11(13,14)8-2-1-3-9(17(19)20)7(8)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-(trifluoromethyl)phenyl]methoxy]pyrazole?
1-hydroxy-3-[[2-nitro-6-(trifluoromethyl)phenyl]methoxy]pyrazole has a molecular weight of 303.20 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[[2-nitro-6-(trifluoromethyl)phenyl]methoxy]pyrazole is sourced from PubChem (CID 126579167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).