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

C11H9F2N3O5 — CID 126579461

IUPAC3-[[2-(difluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
SMILESO=[N+]([O-])c1cccc(OC(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C11H9F2N3O5/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
InChIKeyBVPBSWYHGJFKNC-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.21
Rot. Bonds6

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

3-[[2-(difluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole (PubChem CID 126579461) has the molecular formula C11H9F2N3O5 and a molecular weight of 301.20 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
PubChem CID126579461
Molecular FormulaC11H9F2N3O5
Molecular Weight301.20 g/mol
Exact Mass301.05
IUPAC Name3-[[2-(difluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
SMILESO=[N+]([O-])c1cccc(OC(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C11H9F2N3O5/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
InChIKeyBVPBSWYHGJFKNC-UHFFFAOYSA-N
XLogP2.21
TPSA99.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 52.21
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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Related Compounds

[3-Fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl] cyanate
CID 126579162
1-Hydroxy-3-[[2-nitro-6-(trifluoromethyl)phenyl]methoxy]pyrazole
CID 126579167
3-[[2-(Fluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
CID 126579178
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-(Difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
CID 126579332
3-(Fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
CID 126579522
2-[(1-Hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)aniline
CID 126579537
1-Hydroxy-3-[[2-iodo-6-(trifluoromethoxy)phenyl]methoxy]pyrazole
CID 126579643
3-[[2-(Difluoromethoxy)-6-iodophenyl]methoxy]-1-hydroxypyrazole
CID 126579645
3-[[2-(Difluoromethyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
CID 126579789

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole?
The IUPAC name of 3-[[2-(difluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole (CID 126579461) is 3-[[2-(difluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole.
What is the SMILES notation for 3-[[2-(difluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole?
The canonical SMILES for 3-[[2-(difluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole is O=[N+]([O-])c1cccc(OC(F)F)c1COc1ccn(O)n1.
What is the InChIKey of 3-[[2-(difluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole?
The InChIKey is BVPBSWYHGJFKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O5/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-(difluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole?
3-[[2-(difluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole has a molecular weight of 301.20 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole is sourced from PubChem (CID 126579461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).