1-[3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C10H11BrF3N3O — CID 121373685

IUPAC1-[3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Br)nn2CC(F)(F)F)C1
InChIInChI=1S/C10H11BrF3N3O/c1-6(18)16-3-2-8-7(4-16)9(11)15-17(8)5-10(12,13)14/h2-5H2,1H3
InChIKeyXWYRSWCGRSDGCX-UHFFFAOYSA-N
MW326.12 g/mol
LogP2.11
Rot. Bonds1

About 1-[3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373685) has the molecular formula C10H11BrF3N3O and a molecular weight of 326.12 g/mol. Its IUPAC name is 1-[3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121373685
Molecular FormulaC10H11BrF3N3O
Molecular Weight326.12 g/mol
Exact Mass325.00
IUPAC Name1-[3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Br)nn2CC(F)(F)F)C1
InChIInChI=1S/C10H11BrF3N3O/c1-6(18)16-3-2-8-7(4-16)9(11)15-17(8)5-10(12,13)14/h2-5H2,1H3
InChIKeyXWYRSWCGRSDGCX-UHFFFAOYSA-N
XLogP2.11
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373685) is 1-[3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Br)nn2CC(F)(F)F)C1.
What is the InChIKey of 1-[3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is XWYRSWCGRSDGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3N3O/c1-6(18)16-3-2-8-7(4-16)9(11)15-17(8)5-10(12,13)14/h2-5H2,1H3.
What are the key properties of 1-[3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 326.12 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).