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

C15H15F3N4O3 — CID 18755362

IUPAC3-oxo-3a-(pyridin-2-ylmethyl)-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(Cc2ccccn2)C1
InChIInChI=1S/C15H15F3N4O3/c16-15(17,18)9-22-12(23)14(7-10-3-1-2-5-19-10)8-21(13(24)25)6-4-11(14)20-22/h1-3,5H,4,6-9H2,(H,24,25)
InChIKeyAQTLMPYSMHUNBN-UHFFFAOYSA-N
MW356.30 g/mol
LogP1.75
Rot. Bonds3

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

3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 18755362) has the molecular formula C15H15F3N4O3 and a molecular weight of 356.30 g/mol. Its IUPAC name is 3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID18755362
Molecular FormulaC15H15F3N4O3
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC Name3-oxo-3a-(pyridin-2-ylmethyl)-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(Cc2ccccn2)C1
InChIInChI=1S/C15H15F3N4O3/c16-15(17,18)9-22-12(23)14(7-10-3-1-2-5-19-10)8-21(13(24)25)6-4-11(14)20-22/h1-3,5H,4,6-9H2,(H,24,25)
InChIKeyAQTLMPYSMHUNBN-UHFFFAOYSA-N
XLogP1.75
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-[4-(hydroxymethyl)phenyl]-2,2-dimethylpentanamide
CID 140845668
2-amino-N-[(2R)-1-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 10166926
[4-(2-bromo-4-fluorophenyl)-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]carbamic acid
CID 121305044
tert-butyl N-[1-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(4-bromophenyl)-1-oxobutan-2-yl]carbamate
CID 140815631
2-amino-N-[3-[(3-chlorophenyl)methoxy]-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-2-yl]-2-methylpropanamide
CID 22988013
2-amino-N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]-2-methylpropanamide
CID 121305001
(8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid
CID 18684980
(3aR)-5-[2-amino-3-(2-fluorophenoxy)propanoyl]-2-(2,2-difluoroethyl)-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
CID 175155046
[(2R)-1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-chlorophenoxy)-1-oxopropan-2-yl]carbamic acid
CID 118862671
[3-(3-chlorophenoxy)-1-[2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]carbamic acid
CID 118862674
N-[1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
CID 135373637
(3aR)-3a-benzyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 23377727

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of 3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 18755362) is 3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for 3-oxo-3a-(pyridin-2-ylmethyl)-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(Cc2ccccn2)C1.
What is the InChIKey of 3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is AQTLMPYSMHUNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3/c16-15(17,18)9-22-12(23)14(7-10-3-1-2-5-19-10)8-21(13(24)25)6-4-11(14)20-22/h1-3,5H,4,6-9H2,(H,24,25).
What are the key properties of 3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 356.30 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 18755362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).