3-(2H-pyrazolo[3,4-b]pyridin-3-ylsulfonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C12H12N4O4S — CID 73317077

IUPAC3-(2H-pyrazolo[3,4-b]pyridin-3-ylsulfonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(O)C1C2CC2CN1S(=O)(=O)c1[nH]nc2ncccc12
InChIInChI=1S/C12H12N4O4S/c17-12(18)9-8-4-6(8)5-16(9)21(19,20)11-7-2-1-3-13-10(7)14-15-11/h1-3,6,8-9H,4-5H2,(H,17,18)(H,13,14,15)
InChIKeyPLFGYMNRQNVMHZ-UHFFFAOYSA-N
MW308.32 g/mol
LogP0.05
Rot. Bonds3

About 3-(2H-pyrazolo[3,4-b]pyridin-3-ylsulfonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

3-(2H-pyrazolo[3,4-b]pyridin-3-ylsulfonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 73317077) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 3-(2H-pyrazolo[3,4-b]pyridin-3-ylsulfonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name3-(2H-pyrazolo[3,4-b]pyridin-3-ylsulfonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID73317077
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name3-(2H-pyrazolo[3,4-b]pyridin-3-ylsulfonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(O)C1C2CC2CN1S(=O)(=O)c1[nH]nc2ncccc12
InChIInChI=1S/C12H12N4O4S/c17-12(18)9-8-4-6(8)5-16(9)21(19,20)11-7-2-1-3-13-10(7)14-15-11/h1-3,6,8-9H,4-5H2,(H,17,18)(H,13,14,15)
InChIKeyPLFGYMNRQNVMHZ-UHFFFAOYSA-N
XLogP0.05
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2H-pyrazolo[3,4-b]pyridin-3-ylsulfonyl)pyrrolidin-3-ol
CID 16738972
3-[2-(3H-azepin-6-yl)piperidin-1-yl]sulfonyl-2H-pyrazolo[3,4-b]pyridine
CID 143465834
3-(3-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 3787967
[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone
CID 167808185
(2S,4S)-1-[(2-cyano-3-pyridinyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 106593338
(2R,4R)-4-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 79000325
N-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]-2H-pyrazolo[3,4-b]pyridine-3-sulfonamide
CID 16738729
N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2H-pyrazolo[3,4-b]pyridine-3-sulfonamide
CID 58939070
2-(2,5-dioxoimidazolidin-1-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)acetamide
CID 138385422
11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone
CID 167910121
2-hydroxy-1-[(3R)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolidin-1-yl]ethanone
CID 125008304
(1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 122514862

Frequently Asked Questions

What is the IUPAC name of 3-(2H-pyrazolo[3,4-b]pyridin-3-ylsulfonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of 3-(2H-pyrazolo[3,4-b]pyridin-3-ylsulfonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 73317077) is 3-(2H-pyrazolo[3,4-b]pyridin-3-ylsulfonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for 3-(2H-pyrazolo[3,4-b]pyridin-3-ylsulfonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for 3-(2H-pyrazolo[3,4-b]pyridin-3-ylsulfonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is O=C(O)C1C2CC2CN1S(=O)(=O)c1[nH]nc2ncccc12.
What is the InChIKey of 3-(2H-pyrazolo[3,4-b]pyridin-3-ylsulfonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is PLFGYMNRQNVMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c17-12(18)9-8-4-6(8)5-16(9)21(19,20)11-7-2-1-3-13-10(7)14-15-11/h1-3,6,8-9H,4-5H2,(H,17,18)(H,13,14,15).
What are the key properties of 3-(2H-pyrazolo[3,4-b]pyridin-3-ylsulfonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
3-(2H-pyrazolo[3,4-b]pyridin-3-ylsulfonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 308.32 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-pyrazolo[3,4-b]pyridin-3-ylsulfonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 73317077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).