3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-N-methylaniline

C11H12FN3O2 — CID 126579154

IUPAC3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-N-methylaniline
SMILESCNc1cccc(F)c1COc1ccn(O)n1
InChIInChI=1S/C11H12FN3O2/c1-13-10-4-2-3-9(12)8(10)7-17-11-5-6-15(16)14-11/h2-6,13,16H,7H2,1H3
InChIKeyRUBCMBXFGIIXCG-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.88
Rot. Bonds4

About 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-N-methylaniline

3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-N-methylaniline (PubChem CID 126579154) has the molecular formula C11H12FN3O2 and a molecular weight of 237.23 g/mol. Its IUPAC name is 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-N-methylaniline.

Molecular Properties

Compound Name3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-N-methylaniline
PubChem CID126579154
Molecular FormulaC11H12FN3O2
Molecular Weight237.23 g/mol
Exact Mass237.09
IUPAC Name3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-N-methylaniline
SMILESCNc1cccc(F)c1COc1ccn(O)n1
InChIInChI=1S/C11H12FN3O2/c1-13-10-4-2-3-9(12)8(10)7-17-11-5-6-15(16)14-11/h2-6,13,16H,7H2,1H3
InChIKeyRUBCMBXFGIIXCG-UHFFFAOYSA-N
XLogP1.88
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-N-methylaniline?
The IUPAC name of 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-N-methylaniline (CID 126579154) is 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-N-methylaniline.
What is the SMILES notation for 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-N-methylaniline?
The canonical SMILES for 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-N-methylaniline is CNc1cccc(F)c1COc1ccn(O)n1.
What is the InChIKey of 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-N-methylaniline?
The InChIKey is RUBCMBXFGIIXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2/c1-13-10-4-2-3-9(12)8(10)7-17-11-5-6-15(16)14-11/h2-6,13,16H,7H2,1H3.
What are the key properties of 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-N-methylaniline?
3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-N-methylaniline has a molecular weight of 237.23 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-N-methylaniline is sourced from PubChem (CID 126579154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).