6-fluoro-5-pyrazol-1-yl-1H-benzimidazole-2-sulfonate

C10H6FN4O3S- — CID 140711902

IUPAC6-fluoro-5-pyrazol-1-yl-1H-benzimidazole-2-sulfonate
SMILESO=S(=O)([O-])c1nc2cc(-n3cccn3)c(F)cc2[nH]1
InChIInChI=1S/C10H7FN4O3S/c11-6-4-7-8(14-10(13-7)19(16,17)18)5-9(6)15-3-1-2-12-15/h1-5H,(H,13,14)(H,16,17,18)/p-1
InChIKeyARIVGRKYYONHSB-UHFFFAOYSA-M
MW281.25 g/mol
LogP0.79
Rot. Bonds2

About 6-fluoro-5-pyrazol-1-yl-1H-benzimidazole-2-sulfonate

6-fluoro-5-pyrazol-1-yl-1H-benzimidazole-2-sulfonate (PubChem CID 140711902) has the molecular formula C10H6FN4O3S- and a molecular weight of 281.25 g/mol. Its IUPAC name is 6-fluoro-5-pyrazol-1-yl-1H-benzimidazole-2-sulfonate.

Molecular Properties

Compound Name6-fluoro-5-pyrazol-1-yl-1H-benzimidazole-2-sulfonate
PubChem CID140711902
Molecular FormulaC10H6FN4O3S-
Molecular Weight281.25 g/mol
Exact Mass281.02
IUPAC Name6-fluoro-5-pyrazol-1-yl-1H-benzimidazole-2-sulfonate
SMILESO=S(=O)([O-])c1nc2cc(-n3cccn3)c(F)cc2[nH]1
InChIInChI=1S/C10H7FN4O3S/c11-6-4-7-8(14-10(13-7)19(16,17)18)5-9(6)15-3-1-2-12-15/h1-5H,(H,13,14)(H,16,17,18)/p-1
InChIKeyARIVGRKYYONHSB-UHFFFAOYSA-M
XLogP0.79
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-pyrazol-1-yl-1H-benzimidazole-2-sulfonate?
The IUPAC name of 6-fluoro-5-pyrazol-1-yl-1H-benzimidazole-2-sulfonate (CID 140711902) is 6-fluoro-5-pyrazol-1-yl-1H-benzimidazole-2-sulfonate.
What is the SMILES notation for 6-fluoro-5-pyrazol-1-yl-1H-benzimidazole-2-sulfonate?
The canonical SMILES for 6-fluoro-5-pyrazol-1-yl-1H-benzimidazole-2-sulfonate is O=S(=O)([O-])c1nc2cc(-n3cccn3)c(F)cc2[nH]1.
What is the InChIKey of 6-fluoro-5-pyrazol-1-yl-1H-benzimidazole-2-sulfonate?
The InChIKey is ARIVGRKYYONHSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H7FN4O3S/c11-6-4-7-8(14-10(13-7)19(16,17)18)5-9(6)15-3-1-2-12-15/h1-5H,(H,13,14)(H,16,17,18)/p-1.
What are the key properties of 6-fluoro-5-pyrazol-1-yl-1H-benzimidazole-2-sulfonate?
6-fluoro-5-pyrazol-1-yl-1H-benzimidazole-2-sulfonate has a molecular weight of 281.25 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-pyrazol-1-yl-1H-benzimidazole-2-sulfonate is sourced from PubChem (CID 140711902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).