3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid

C9H9BrF3N3O2 — CID 121416908

IUPAC3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESO=C(O)N1CCc2c(c(Br)nn2CC(F)(F)F)C1
InChIInChI=1S/C9H9BrF3N3O2/c10-7-5-3-15(8(17)18)2-1-6(5)16(14-7)4-9(11,12)13/h1-4H2,(H,17,18)
InChIKeySZYYXKLNVDEONX-UHFFFAOYSA-N
MW328.09 g/mol
LogP2.24
Rot. Bonds1

About 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid

3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 121416908) has the molecular formula C9H9BrF3N3O2 and a molecular weight of 328.09 g/mol. Its IUPAC name is 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID121416908
Molecular FormulaC9H9BrF3N3O2
Molecular Weight328.09 g/mol
Exact Mass326.98
IUPAC Name3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESO=C(O)N1CCc2c(c(Br)nn2CC(F)(F)F)C1
InChIInChI=1S/C9H9BrF3N3O2/c10-7-5-3-15(8(17)18)2-1-6(5)16(14-7)4-9(11,12)13/h1-4H2,(H,17,18)
InChIKeySZYYXKLNVDEONX-UHFFFAOYSA-N
XLogP2.24
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.09
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 121416908) is 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is O=C(O)N1CCc2c(c(Br)nn2CC(F)(F)F)C1.
What is the InChIKey of 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is SZYYXKLNVDEONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3N3O2/c10-7-5-3-15(8(17)18)2-1-6(5)16(14-7)4-9(11,12)13/h1-4H2,(H,17,18).
What are the key properties of 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 328.09 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 121416908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).