3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyaniline

C11H12FN3O — CID 23139449

IUPAC3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1-c1c(F)cnn1C
InChIInChI=1S/C11H12FN3O/c1-15-11(9(12)6-14-15)8-5-7(13)3-4-10(8)16-2/h3-6H,13H2,1-2H3
InChIKeyVFSGQHPZIFAAER-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.82
Rot. Bonds2

About 3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyaniline

3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyaniline (PubChem CID 23139449) has the molecular formula C11H12FN3O and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyaniline.

Molecular Properties

Compound Name3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyaniline
PubChem CID23139449
Molecular FormulaC11H12FN3O
Molecular Weight221.23 g/mol
Exact Mass221.10
IUPAC Name3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1-c1c(F)cnn1C
InChIInChI=1S/C11H12FN3O/c1-15-11(9(12)6-14-15)8-5-7(13)3-4-10(8)16-2/h3-6H,13H2,1-2H3
InChIKeyVFSGQHPZIFAAER-UHFFFAOYSA-N
XLogP1.82
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyaniline?
The IUPAC name of 3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyaniline (CID 23139449) is 3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyaniline.
What is the SMILES notation for 3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyaniline?
The canonical SMILES for 3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyaniline is COc1ccc(N)cc1-c1c(F)cnn1C.
What is the InChIKey of 3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyaniline?
The InChIKey is VFSGQHPZIFAAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-15-11(9(12)6-14-15)8-5-7(13)3-4-10(8)16-2/h3-6H,13H2,1-2H3.
What are the key properties of 3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyaniline?
3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyaniline has a molecular weight of 221.23 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyaniline is sourced from PubChem (CID 23139449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).