3-fluoro-2-pyrazolo[1,5-a]pyrimidin-5-yloxyaniline

C12H9FN4O — CID 104832144

IUPAC3-fluoro-2-pyrazolo[1,5-a]pyrimidin-5-yloxyaniline
SMILESNc1cccc(F)c1Oc1ccn2nccc2n1
InChIInChI=1S/C12H9FN4O/c13-8-2-1-3-9(14)12(8)18-11-5-7-17-10(16-11)4-6-15-17/h1-7H,14H2
InChIKeyXBCSVZUVFVDZOS-UHFFFAOYSA-N
MW244.23 g/mol
LogP2.24
Rot. Bonds2

About 3-fluoro-2-pyrazolo[1,5-a]pyrimidin-5-yloxyaniline

3-fluoro-2-pyrazolo[1,5-a]pyrimidin-5-yloxyaniline (PubChem CID 104832144) has the molecular formula C12H9FN4O and a molecular weight of 244.23 g/mol. Its IUPAC name is 3-fluoro-2-pyrazolo[1,5-a]pyrimidin-5-yloxyaniline.

Molecular Properties

Compound Name3-fluoro-2-pyrazolo[1,5-a]pyrimidin-5-yloxyaniline
PubChem CID104832144
Molecular FormulaC12H9FN4O
Molecular Weight244.23 g/mol
Exact Mass244.08
IUPAC Name3-fluoro-2-pyrazolo[1,5-a]pyrimidin-5-yloxyaniline
SMILESNc1cccc(F)c1Oc1ccn2nccc2n1
InChIInChI=1S/C12H9FN4O/c13-8-2-1-3-9(14)12(8)18-11-5-7-17-10(16-11)4-6-15-17/h1-7H,14H2
InChIKeyXBCSVZUVFVDZOS-UHFFFAOYSA-N
XLogP2.24
TPSA65.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 52.24
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-2-pyrazolo[1,5-a]pyrimidin-5-yloxyaniline?
The IUPAC name of 3-fluoro-2-pyrazolo[1,5-a]pyrimidin-5-yloxyaniline (CID 104832144) is 3-fluoro-2-pyrazolo[1,5-a]pyrimidin-5-yloxyaniline.
What is the SMILES notation for 3-fluoro-2-pyrazolo[1,5-a]pyrimidin-5-yloxyaniline?
The canonical SMILES for 3-fluoro-2-pyrazolo[1,5-a]pyrimidin-5-yloxyaniline is Nc1cccc(F)c1Oc1ccn2nccc2n1.
What is the InChIKey of 3-fluoro-2-pyrazolo[1,5-a]pyrimidin-5-yloxyaniline?
The InChIKey is XBCSVZUVFVDZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O/c13-8-2-1-3-9(14)12(8)18-11-5-7-17-10(16-11)4-6-15-17/h1-7H,14H2.
What are the key properties of 3-fluoro-2-pyrazolo[1,5-a]pyrimidin-5-yloxyaniline?
3-fluoro-2-pyrazolo[1,5-a]pyrimidin-5-yloxyaniline has a molecular weight of 244.23 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-pyrazolo[1,5-a]pyrimidin-5-yloxyaniline is sourced from PubChem (CID 104832144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).