(2S)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid

C13H14N4O3 — CID 119365779

IUPAC(2S)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1[nH]nc2ncc(C(=O)N3CCC[C@H]3C(=O)O)cc12
InChIInChI=1S/C13H14N4O3/c1-7-9-5-8(6-14-11(9)16-15-7)12(18)17-4-2-3-10(17)13(19)20/h5-6,10H,2-4H2,1H3,(H,19,20)(H,14,15,16)/t10-/m0/s1
InChIKeyWJJIOMCMFBZLJJ-JTQLQIEISA-N
MW274.28 g/mol
LogP0.96
Rot. Bonds2

About (2S)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 119365779) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is (2S)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID119365779
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name(2S)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1[nH]nc2ncc(C(=O)N3CCC[C@H]3C(=O)O)cc12
InChIInChI=1S/C13H14N4O3/c1-7-9-5-8(6-14-11(9)16-15-7)12(18)17-4-2-3-10(17)13(19)20/h5-6,10H,2-4H2,1H3,(H,19,20)(H,14,15,16)/t10-/m0/s1
InChIKeyWJJIOMCMFBZLJJ-JTQLQIEISA-N
XLogP0.96
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride
CID 119634595
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 119652126
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 130423555
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 130423530
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 130423720
[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 118892627
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95342397
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-(4-propan-2-ylphenyl)pyrrolidin-1-yl]methanone
CID 118879521
[2-(2-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 118879489
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 130423668
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 95580398
[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 130423553

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid (CID 119365779) is (2S)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid is Cc1[nH]nc2ncc(C(=O)N3CCC[C@H]3C(=O)O)cc12.
What is the InChIKey of (2S)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WJJIOMCMFBZLJJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N4O3/c1-7-9-5-8(6-14-11(9)16-15-7)12(18)17-4-2-3-10(17)13(19)20/h5-6,10H,2-4H2,1H3,(H,19,20)(H,14,15,16)/t10-/m0/s1.
What are the key properties of (2S)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).