2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)aniline

C11H10F3N3O3 — CID 126579537

IUPAC2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)aniline
SMILESNc1cccc(OC(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C11H10F3N3O3/c12-11(13,14)20-9-3-1-2-8(15)7(9)6-19-10-4-5-17(18)16-10/h1-5,18H,6,15H2
InChIKeyZGLIPVBFMRZYPO-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.18
Rot. Bonds4

About 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)aniline

2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)aniline (PubChem CID 126579537) has the molecular formula C11H10F3N3O3 and a molecular weight of 289.21 g/mol. Its IUPAC name is 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)aniline
PubChem CID126579537
Molecular FormulaC11H10F3N3O3
Molecular Weight289.21 g/mol
Exact Mass289.07
IUPAC Name2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)aniline
SMILESNc1cccc(OC(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C11H10F3N3O3/c12-11(13,14)20-9-3-1-2-8(15)7(9)6-19-10-4-5-17(18)16-10/h1-5,18H,6,15H2
InChIKeyZGLIPVBFMRZYPO-UHFFFAOYSA-N
XLogP2.18
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(Fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
CID 126576181
3-[[2-(Fluoromethoxy)-6-iodophenyl]methoxy]-1-hydroxypyrazole
CID 126576250
3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-N-methylaniline
CID 126579154
[3-Fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl] cyanate
CID 126579162
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-(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
3-(Difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
CID 126579523
1-Hydroxy-3-[[2-iodo-6-(trifluoromethoxy)phenyl]methoxy]pyrazole
CID 126579643

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)aniline?
The IUPAC name of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)aniline (CID 126579537) is 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)aniline?
The canonical SMILES for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)aniline is Nc1cccc(OC(F)(F)F)c1COc1ccn(O)n1.
What is the InChIKey of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)aniline?
The InChIKey is ZGLIPVBFMRZYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O3/c12-11(13,14)20-9-3-1-2-8(15)7(9)6-19-10-4-5-17(18)16-10/h1-5,18H,6,15H2.
What are the key properties of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)aniline?
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)aniline has a molecular weight of 289.21 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)aniline is sourced from PubChem (CID 126579537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).