3-[[2-(fluoromethoxy)-6-nitrophenyl]methoxy]-1-sulfanylpyrazole

C11H10FN3O4S — CID 155217838

IUPAC3-[[2-(fluoromethoxy)-6-nitrophenyl]methoxy]-1-sulfanylpyrazole
SMILESO=[N+]([O-])c1cccc(OCF)c1COc1ccn(S)n1
InChIInChI=1S/C11H10FN3O4S/c12-7-19-10-3-1-2-9(15(16)17)8(10)6-18-11-4-5-14(20)13-11/h1-5,20H,6-7H2
InChIKeyADJWUHUBZFOJEF-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.37
Rot. Bonds6

About 3-[[2-(fluoromethoxy)-6-nitrophenyl]methoxy]-1-sulfanylpyrazole

3-[[2-(fluoromethoxy)-6-nitrophenyl]methoxy]-1-sulfanylpyrazole (PubChem CID 155217838) has the molecular formula C11H10FN3O4S and a molecular weight of 299.28 g/mol. Its IUPAC name is 3-[[2-(fluoromethoxy)-6-nitrophenyl]methoxy]-1-sulfanylpyrazole.

Molecular Properties

Compound Name3-[[2-(fluoromethoxy)-6-nitrophenyl]methoxy]-1-sulfanylpyrazole
PubChem CID155217838
Molecular FormulaC11H10FN3O4S
Molecular Weight299.28 g/mol
Exact Mass299.04
IUPAC Name3-[[2-(fluoromethoxy)-6-nitrophenyl]methoxy]-1-sulfanylpyrazole
SMILESO=[N+]([O-])c1cccc(OCF)c1COc1ccn(S)n1
InChIInChI=1S/C11H10FN3O4S/c12-7-19-10-3-1-2-9(15(16)17)8(10)6-18-11-4-5-14(20)13-11/h1-5,20H,6-7H2
InChIKeyADJWUHUBZFOJEF-UHFFFAOYSA-N
XLogP2.37
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[[2-(fluoromethoxy)-6-nitrophenyl]methoxy]-1-sulfanylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Hydroxy-3-[[2-nitro-6-(trifluoromethyl)phenyl]methoxy]pyrazole
CID 126579167
3-[[2-(Fluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
CID 126579178
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-[[2-(Difluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
CID 126579461
3-(Fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
CID 126579522
2-[(1-Hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)aniline
CID 126579537
3-[[2-(Difluoromethyl)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
CID 126579789
3-Fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
CID 126579799
3-[[2-(Difluoromethyl)-6-nitrophenyl]methoxy]-1-sulfanylpyrazole
CID 145661601
3-[[2-Nitro-6-(trifluoromethoxy)phenyl]methoxy]-1-sulfanylpyrazole
CID 145661605

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(fluoromethoxy)-6-nitrophenyl]methoxy]-1-sulfanylpyrazole?
The IUPAC name of 3-[[2-(fluoromethoxy)-6-nitrophenyl]methoxy]-1-sulfanylpyrazole (CID 155217838) is 3-[[2-(fluoromethoxy)-6-nitrophenyl]methoxy]-1-sulfanylpyrazole.
What is the SMILES notation for 3-[[2-(fluoromethoxy)-6-nitrophenyl]methoxy]-1-sulfanylpyrazole?
The canonical SMILES for 3-[[2-(fluoromethoxy)-6-nitrophenyl]methoxy]-1-sulfanylpyrazole is O=[N+]([O-])c1cccc(OCF)c1COc1ccn(S)n1.
What is the InChIKey of 3-[[2-(fluoromethoxy)-6-nitrophenyl]methoxy]-1-sulfanylpyrazole?
The InChIKey is ADJWUHUBZFOJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O4S/c12-7-19-10-3-1-2-9(15(16)17)8(10)6-18-11-4-5-14(20)13-11/h1-5,20H,6-7H2.
What are the key properties of 3-[[2-(fluoromethoxy)-6-nitrophenyl]methoxy]-1-sulfanylpyrazole?
3-[[2-(fluoromethoxy)-6-nitrophenyl]methoxy]-1-sulfanylpyrazole has a molecular weight of 299.28 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(fluoromethoxy)-6-nitrophenyl]methoxy]-1-sulfanylpyrazole is sourced from PubChem (CID 155217838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).