[5-fluoro-4-(1-methylpyrazol-4-yl)-1H-indazol-7-yl] trifluoromethanesulfonate

C12H8F4N4O3S — CID 156845617

IUPAC[5-fluoro-4-(1-methylpyrazol-4-yl)-1H-indazol-7-yl] trifluoromethanesulfonate
SMILESCn1cc(-c2c(F)cc(OS(=O)(=O)C(F)(F)F)c3[nH]ncc23)cn1
InChIInChI=1S/C12H8F4N4O3S/c1-20-5-6(3-18-20)10-7-4-17-19-11(7)9(2-8(10)13)23-24(21,22)12(14,15)16/h2-5H,1H3,(H,17,19)
InChIKeyWYAPGDQOOAJGJM-UHFFFAOYSA-N
MW364.28 g/mol
LogP2.33
Rot. Bonds3

About [5-fluoro-4-(1-methylpyrazol-4-yl)-1H-indazol-7-yl] trifluoromethanesulfonate

[5-fluoro-4-(1-methylpyrazol-4-yl)-1H-indazol-7-yl] trifluoromethanesulfonate (PubChem CID 156845617) has the molecular formula C12H8F4N4O3S and a molecular weight of 364.28 g/mol. Its IUPAC name is [5-fluoro-4-(1-methylpyrazol-4-yl)-1H-indazol-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-fluoro-4-(1-methylpyrazol-4-yl)-1H-indazol-7-yl] trifluoromethanesulfonate
PubChem CID156845617
Molecular FormulaC12H8F4N4O3S
Molecular Weight364.28 g/mol
Exact Mass364.03
IUPAC Name[5-fluoro-4-(1-methylpyrazol-4-yl)-1H-indazol-7-yl] trifluoromethanesulfonate
SMILESCn1cc(-c2c(F)cc(OS(=O)(=O)C(F)(F)F)c3[nH]ncc23)cn1
InChIInChI=1S/C12H8F4N4O3S/c1-20-5-6(3-18-20)10-7-4-17-19-11(7)9(2-8(10)13)23-24(21,22)12(14,15)16/h2-5H,1H3,(H,17,19)
InChIKeyWYAPGDQOOAJGJM-UHFFFAOYSA-N
XLogP2.33
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-4-(1-methylpyrazol-4-yl)-1H-indazol-7-yl] trifluoromethanesulfonate?
The IUPAC name of [5-fluoro-4-(1-methylpyrazol-4-yl)-1H-indazol-7-yl] trifluoromethanesulfonate (CID 156845617) is [5-fluoro-4-(1-methylpyrazol-4-yl)-1H-indazol-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-fluoro-4-(1-methylpyrazol-4-yl)-1H-indazol-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-fluoro-4-(1-methylpyrazol-4-yl)-1H-indazol-7-yl] trifluoromethanesulfonate is Cn1cc(-c2c(F)cc(OS(=O)(=O)C(F)(F)F)c3[nH]ncc23)cn1.
What is the InChIKey of [5-fluoro-4-(1-methylpyrazol-4-yl)-1H-indazol-7-yl] trifluoromethanesulfonate?
The InChIKey is WYAPGDQOOAJGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N4O3S/c1-20-5-6(3-18-20)10-7-4-17-19-11(7)9(2-8(10)13)23-24(21,22)12(14,15)16/h2-5H,1H3,(H,17,19).
What are the key properties of [5-fluoro-4-(1-methylpyrazol-4-yl)-1H-indazol-7-yl] trifluoromethanesulfonate?
[5-fluoro-4-(1-methylpyrazol-4-yl)-1H-indazol-7-yl] trifluoromethanesulfonate has a molecular weight of 364.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-4-(1-methylpyrazol-4-yl)-1H-indazol-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 156845617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).