2-fluoro-7-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine

C16H13FN3O+ — CID 153464333

IUPAC2-fluoro-7-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)ccc32)c1-n1ccc[n+]1C
InChIInChI=1S/C16H13FN3O/c1-10-4-5-11-12-6-7-13(17)18-16(12)21-15(11)14(10)20-9-3-8-19(20)2/h3-9H,1-2H3/q+1
InChIKeyUJEJZHQQOAKVCW-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.04
Rot. Bonds1

About 2-fluoro-7-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine

2-fluoro-7-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464333) has the molecular formula C16H13FN3O+ and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-fluoro-7-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-fluoro-7-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID153464333
Molecular FormulaC16H13FN3O+
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name2-fluoro-7-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)ccc32)c1-n1ccc[n+]1C
InChIInChI=1S/C16H13FN3O/c1-10-4-5-11-12-6-7-13(17)18-16(12)21-15(11)14(10)20-9-3-8-19(20)2/h3-9H,1-2H3/q+1
InChIKeyUJEJZHQQOAKVCW-UHFFFAOYSA-N
XLogP3.04
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-fluoro-7-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine (CID 153464333) is 2-fluoro-7-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-fluoro-7-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-fluoro-7-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(F)ccc32)c1-n1ccc[n+]1C.
What is the InChIKey of 2-fluoro-7-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is UJEJZHQQOAKVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN3O/c1-10-4-5-11-12-6-7-13(17)18-16(12)21-15(11)14(10)20-9-3-8-19(20)2/h3-9H,1-2H3/q+1.
What are the key properties of 2-fluoro-7-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine?
2-fluoro-7-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 282.30 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).