3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline

C15H13FN4O — CID 59322769

IUPAC3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline
SMILESCn1cc(-c2cc(Oc3ccc(N)cc3F)ccn2)cn1
InChIInChI=1S/C15H13FN4O/c1-20-9-10(8-19-20)14-7-12(4-5-18-14)21-15-3-2-11(17)6-13(15)16/h2-9H,17H2,1H3
InChIKeyKLLMSGLHWUJAAQ-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.00
Rot. Bonds3

About 3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline

3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline (PubChem CID 59322769) has the molecular formula C15H13FN4O and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline.

Molecular Properties

Compound Name3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline
PubChem CID59322769
Molecular FormulaC15H13FN4O
Molecular Weight284.29 g/mol
Exact Mass284.11
IUPAC Name3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline
SMILESCn1cc(-c2cc(Oc3ccc(N)cc3F)ccn2)cn1
InChIInChI=1S/C15H13FN4O/c1-20-9-10(8-19-20)14-7-12(4-5-18-14)21-15-3-2-11(17)6-13(15)16/h2-9H,17H2,1H3
InChIKeyKLLMSGLHWUJAAQ-UHFFFAOYSA-N
XLogP3.00
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline?
The IUPAC name of 3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline (CID 59322769) is 3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline.
What is the SMILES notation for 3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline?
The canonical SMILES for 3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline is Cn1cc(-c2cc(Oc3ccc(N)cc3F)ccn2)cn1.
What is the InChIKey of 3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline?
The InChIKey is KLLMSGLHWUJAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O/c1-20-9-10(8-19-20)14-7-12(4-5-18-14)21-15-3-2-11(17)6-13(15)16/h2-9H,17H2,1H3.
What are the key properties of 3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline?
3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline has a molecular weight of 284.29 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline is sourced from PubChem (CID 59322769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).