[5-acetyl-2-(3-bromophenyl)-6-methylpyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfinate

C17H12BrF3N2O3S — CID 126627298

IUPAC[5-acetyl-2-(3-bromophenyl)-6-methylpyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfinate
SMILESCC(=O)c1c(C)cn2nc(-c3cccc(Br)c3)cc2c1OS(=O)C(F)(F)F
InChIInChI=1S/C17H12BrF3N2O3S/c1-9-8-23-14(7-13(22-23)11-4-3-5-12(18)6-11)16(15(9)10(2)24)26-27(25)17(19,20)21/h3-8H,1-2H3
InChIKeyFMRCYFOOQSHLSQ-UHFFFAOYSA-N
MW461.26 g/mol
LogP4.84
Rot. Bonds4

About [5-acetyl-2-(3-bromophenyl)-6-methylpyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfinate

[5-acetyl-2-(3-bromophenyl)-6-methylpyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfinate (PubChem CID 126627298) has the molecular formula C17H12BrF3N2O3S and a molecular weight of 461.26 g/mol. Its IUPAC name is [5-acetyl-2-(3-bromophenyl)-6-methylpyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfinate.

Molecular Properties

Compound Name[5-acetyl-2-(3-bromophenyl)-6-methylpyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfinate
PubChem CID126627298
Molecular FormulaC17H12BrF3N2O3S
Molecular Weight461.26 g/mol
Exact Mass459.97
IUPAC Name[5-acetyl-2-(3-bromophenyl)-6-methylpyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfinate
SMILESCC(=O)c1c(C)cn2nc(-c3cccc(Br)c3)cc2c1OS(=O)C(F)(F)F
InChIInChI=1S/C17H12BrF3N2O3S/c1-9-8-23-14(7-13(22-23)11-4-3-5-12(18)6-11)16(15(9)10(2)24)26-27(25)17(19,20)21/h3-8H,1-2H3
InChIKeyFMRCYFOOQSHLSQ-UHFFFAOYSA-N
XLogP4.84
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.26
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-acetyl-2-(3-bromophenyl)-6-methylpyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfinate?
The IUPAC name of [5-acetyl-2-(3-bromophenyl)-6-methylpyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfinate (CID 126627298) is [5-acetyl-2-(3-bromophenyl)-6-methylpyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfinate.
What is the SMILES notation for [5-acetyl-2-(3-bromophenyl)-6-methylpyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfinate?
The canonical SMILES for [5-acetyl-2-(3-bromophenyl)-6-methylpyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfinate is CC(=O)c1c(C)cn2nc(-c3cccc(Br)c3)cc2c1OS(=O)C(F)(F)F.
What is the InChIKey of [5-acetyl-2-(3-bromophenyl)-6-methylpyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfinate?
The InChIKey is FMRCYFOOQSHLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2O3S/c1-9-8-23-14(7-13(22-23)11-4-3-5-12(18)6-11)16(15(9)10(2)24)26-27(25)17(19,20)21/h3-8H,1-2H3.
What are the key properties of [5-acetyl-2-(3-bromophenyl)-6-methylpyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfinate?
[5-acetyl-2-(3-bromophenyl)-6-methylpyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfinate has a molecular weight of 461.26 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyl-2-(3-bromophenyl)-6-methylpyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfinate is sourced from PubChem (CID 126627298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).