(1S,4R,6R)-2-(pyrazolo[1,5-b]pyridazine-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid

C15H16N4O3 — CID 166304244

IUPAC(1S,4R,6R)-2-(pyrazolo[1,5-b]pyridazine-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CC[C@@H]1N(C(=O)c1cnn3ncccc13)C2
InChIInChI=1S/C15H16N4O3/c20-14(11-7-17-19-13(11)2-1-5-16-19)18-8-9-3-4-12(18)10(6-9)15(21)22/h1-2,5,7,9-10,12H,3-4,6,8H2,(H,21,22)/t9-,10-,12+/m1/s1
InChIKeySJSPYCWMXKYRAD-FOGDFJRCSA-N
MW300.32 g/mol
LogP1.05
Rot. Bonds2

About (1S,4R,6R)-2-(pyrazolo[1,5-b]pyridazine-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid

(1S,4R,6R)-2-(pyrazolo[1,5-b]pyridazine-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid (PubChem CID 166304244) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is (1S,4R,6R)-2-(pyrazolo[1,5-b]pyridazine-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6R)-2-(pyrazolo[1,5-b]pyridazine-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid
PubChem CID166304244
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name(1S,4R,6R)-2-(pyrazolo[1,5-b]pyridazine-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CC[C@@H]1N(C(=O)c1cnn3ncccc13)C2
InChIInChI=1S/C15H16N4O3/c20-14(11-7-17-19-13(11)2-1-5-16-19)18-8-9-3-4-12(18)10(6-9)15(21)22/h1-2,5,7,9-10,12H,3-4,6,8H2,(H,21,22)/t9-,10-,12+/m1/s1
InChIKeySJSPYCWMXKYRAD-FOGDFJRCSA-N
XLogP1.05
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,4R,6R)-2-(pyrazolo[1,5-b]pyridazine-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid with MolForge

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Related Compounds

2-(isoquinoline-8-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid
CID 136574732
(1S,4R,6R)-2-(1,2,5-thiadiazole-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid
CID 166304001
2-(3,5-dimethylthiophene-2-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid
CID 136556436
7-(pyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 103116928
(1R,4S,6S)-2-acetyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid
CID 178194571
5-[1-(pyrazolo[1,5-b]pyridazine-3-carbonyl)piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one
CID 166244495
4-hydroxy-1-(pyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 103116405
3-methyl-1-(pyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 103117258
2-pyrazol-1-ylcyclopropane-1-carboxylic acid
CID 105429677
(2-amino-3-pyridinyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 62159557
1H-indol-2-yl-[4-(pyrazolo[1,5-b]pyridazine-3-carbonyl)piperazin-1-yl]methanone
CID 167948450
[6-methyl-2-(3-methyl-2-pyridinyl)-3-pyridinyl]-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 126745695

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R)-2-(pyrazolo[1,5-b]pyridazine-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
The IUPAC name of (1S,4R,6R)-2-(pyrazolo[1,5-b]pyridazine-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid (CID 166304244) is (1S,4R,6R)-2-(pyrazolo[1,5-b]pyridazine-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid.
What is the SMILES notation for (1S,4R,6R)-2-(pyrazolo[1,5-b]pyridazine-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
The canonical SMILES for (1S,4R,6R)-2-(pyrazolo[1,5-b]pyridazine-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid is O=C(O)[C@@H]1C[C@H]2CC[C@@H]1N(C(=O)c1cnn3ncccc13)C2.
What is the InChIKey of (1S,4R,6R)-2-(pyrazolo[1,5-b]pyridazine-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
The InChIKey is SJSPYCWMXKYRAD-FOGDFJRCSA-N. The full InChI is InChI=1S/C15H16N4O3/c20-14(11-7-17-19-13(11)2-1-5-16-19)18-8-9-3-4-12(18)10(6-9)15(21)22/h1-2,5,7,9-10,12H,3-4,6,8H2,(H,21,22)/t9-,10-,12+/m1/s1.
What are the key properties of (1S,4R,6R)-2-(pyrazolo[1,5-b]pyridazine-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
(1S,4R,6R)-2-(pyrazolo[1,5-b]pyridazine-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid has a molecular weight of 300.32 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R)-2-(pyrazolo[1,5-b]pyridazine-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid is sourced from PubChem (CID 166304244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).