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

C16H16F3N3O3 — CID 22988009

IUPAC3a-benzyl-3-oxo-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESO=C(O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccc2)C1
InChIInChI=1S/C16H16F3N3O3/c17-16(18,19)10-22-13(23)15(8-11-4-2-1-3-5-11)9-21(14(24)25)7-6-12(15)20-22/h1-5H,6-10H2,(H,24,25)
InChIKeyNUNIEGVRWHFNLB-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.36
Rot. Bonds3

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

3a-benzyl-3-oxo-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 22988009) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 3a-benzyl-3-oxo-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3a-benzyl-3-oxo-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID22988009
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name3a-benzyl-3-oxo-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESO=C(O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccc2)C1
InChIInChI=1S/C16H16F3N3O3/c17-16(18,19)10-22-13(23)15(8-11-4-2-1-3-5-11)9-21(14(24)25)7-6-12(15)20-22/h1-5H,6-10H2,(H,24,25)
InChIKeyNUNIEGVRWHFNLB-UHFFFAOYSA-N
XLogP2.36
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3a-benzyl-3-oxo-2-(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 3a-benzyl-3-oxo-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of 3a-benzyl-3-oxo-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 22988009) is 3a-benzyl-3-oxo-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 3a-benzyl-3-oxo-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for 3a-benzyl-3-oxo-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is O=C(O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccc2)C1.
What is the InChIKey of 3a-benzyl-3-oxo-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is NUNIEGVRWHFNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c17-16(18,19)10-22-13(23)15(8-11-4-2-1-3-5-11)9-21(14(24)25)7-6-12(15)20-22/h1-5H,6-10H2,(H,24,25).
What are the key properties of 3a-benzyl-3-oxo-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
3a-benzyl-3-oxo-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 355.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-benzyl-3-oxo-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 22988009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).