4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-methylpyrazole

C13H10FIN2O2 — CID 68795696

IUPAC4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-methylpyrazole
SMILESCOc1ccc2c(I)c(-c3cnn(C)c3)oc2c1F
InChIInChI=1S/C13H10FIN2O2/c1-17-6-7(5-16-17)12-11(15)8-3-4-9(18-2)10(14)13(8)19-12/h3-6H,1-2H3
InChIKeyZLYKWNQXLRHZHD-UHFFFAOYSA-N
MW372.14 g/mol
LogP3.59
Rot. Bonds2

About 4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-methylpyrazole

4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-methylpyrazole (PubChem CID 68795696) has the molecular formula C13H10FIN2O2 and a molecular weight of 372.14 g/mol. Its IUPAC name is 4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-methylpyrazole.

Molecular Properties

Compound Name4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-methylpyrazole
PubChem CID68795696
Molecular FormulaC13H10FIN2O2
Molecular Weight372.14 g/mol
Exact Mass371.98
IUPAC Name4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-methylpyrazole
SMILESCOc1ccc2c(I)c(-c3cnn(C)c3)oc2c1F
InChIInChI=1S/C13H10FIN2O2/c1-17-6-7(5-16-17)12-11(15)8-3-4-9(18-2)10(14)13(8)19-12/h3-6H,1-2H3
InChIKeyZLYKWNQXLRHZHD-UHFFFAOYSA-N
XLogP3.59
TPSA40.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.14
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-methylpyrazole?
The IUPAC name of 4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-methylpyrazole (CID 68795696) is 4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-methylpyrazole.
What is the SMILES notation for 4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-methylpyrazole?
The canonical SMILES for 4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-methylpyrazole is COc1ccc2c(I)c(-c3cnn(C)c3)oc2c1F.
What is the InChIKey of 4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-methylpyrazole?
The InChIKey is ZLYKWNQXLRHZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FIN2O2/c1-17-6-7(5-16-17)12-11(15)8-3-4-9(18-2)10(14)13(8)19-12/h3-6H,1-2H3.
What are the key properties of 4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-methylpyrazole?
4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-methylpyrazole has a molecular weight of 372.14 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-methylpyrazole is sourced from PubChem (CID 68795696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).